methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride

C105H130ClN9O13S5 — CID 160556316

IUPACmethyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH2+]CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1.COC(=O)c1sc(-c2ccccc2)cc1NC1CCN(C)CC1.[Cl-]
InChIInChI=1S/C26H34N2O3S.C25H32N2O3S.C24H30N2O3S.C18H22N2O2S.C12H11NO2S.ClH/c1-18-9-11-20(12-10-18)25(29)28(21-13-15-27(2)16-14-21)22-17-23(19-7-5-4-6-8-19)32-24(22)26(30)31-3;1-17-8-10-19(11-9-17)24(28)27(20-12-14-26-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(29)30-2;1-16-7-9-18(10-8-16)23(27)26(19-11-13-25-14-12-19)20-15-21(30-22(20)24(28)29)17-5-3-2-4-6-17;1-20-10-8-14(9-11-20)19-15-12-16(13-6-4-3-5-7-13)23-17(15)18(21)22-2;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;/h4-8,17-18,20-21H,9-16H2,1-3H3;3-7,16-17,19-20,26H,8-15H2,1-2H3;2-6,15-16,18-19,25H,7-14H2,1H3,(H,28,29);3-7,12,14,19H,8-11H2,1-2H3;2-7H,13H2,1H3;1H
InChIKeyKBSJOJUDSGNBLI-UHFFFAOYSA-N
MW1922.03 g/mol
LogP18.06
Rot. Bonds21

About methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride

methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride (PubChem CID 160556316) has the molecular formula C105H130ClN9O13S5 and a molecular weight of 1922.03 g/mol. Its IUPAC name is methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride.

Molecular Properties

Compound Namemethyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride
PubChem CID160556316
Molecular FormulaC105H130ClN9O13S5
Molecular Weight1922.03 g/mol
Exact Mass1919.81
IUPAC Namemethyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH2+]CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1.COC(=O)c1sc(-c2ccccc2)cc1NC1CCN(C)CC1.[Cl-]
InChIInChI=1S/C26H34N2O3S.C25H32N2O3S.C24H30N2O3S.C18H22N2O2S.C12H11NO2S.ClH/c1-18-9-11-20(12-10-18)25(29)28(21-13-15-27(2)16-14-21)22-17-23(19-7-5-4-6-8-19)32-24(22)26(30)31-3;1-17-8-10-19(11-9-17)24(28)27(20-12-14-26-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(29)30-2;1-16-7-9-18(10-8-16)23(27)26(19-11-13-25-14-12-19)20-15-21(30-22(20)24(28)29)17-5-3-2-4-6-17;1-20-10-8-14(9-11-20)19-15-12-16(13-6-4-3-5-7-13)23-17(15)18(21)22-2;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;/h4-8,17-18,20-21H,9-16H2,1-3H3;3-7,16-17,19-20,26H,8-15H2,1-2H3;2-6,15-16,18-19,25H,7-14H2,1H3,(H,28,29);3-7,12,14,19H,8-11H2,1-2H3;2-7H,13H2,1H3;1H
InChIKeyKBSJOJUDSGNBLI-UHFFFAOYSA-N
XLogP18.06
TPSA276.60 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001922.03
LogP ≤ 518.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid
CID 142679209
[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10416255
cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10100367
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
CID 59752348
CID 59752348
methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 58423022
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate
CID 159955754
3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 22496326

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride?
The IUPAC name of methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride (CID 160556316) is methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride.
What is the SMILES notation for methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride?
The canonical SMILES for methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH2+]CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1.COC(=O)c1sc(-c2ccccc2)cc1NC1CCN(C)CC1.[Cl-].
What is the InChIKey of methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride?
The InChIKey is KBSJOJUDSGNBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S.C25H32N2O3S.C24H30N2O3S.C18H22N2O2S.C12H11NO2S.ClH/c1-18-9-11-20(12-10-18)25(29)28(21-13-15-27(2)16-14-21)22-17-23(19-7-5-4-6-8-19)32-24(22)26(30)31-3;1-17-8-10-19(11-9-17)24(28)27(20-12-14-26-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(29)30-2;1-16-7-9-18(10-8-16)23(27)26(19-11-13-25-14-12-19)20-15-21(30-22(20)24(28)29)17-5-3-2-4-6-17;1-20-10-8-14(9-11-20)19-15-12-16(13-6-4-3-5-7-13)23-17(15)18(21)22-2;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;/h4-8,17-18,20-21H,9-16H2,1-3H3;3-7,16-17,19-20,26H,8-15H2,1-2H3;2-6,15-16,18-19,25H,7-14H2,1H3,(H,28,29);3-7,12,14,19H,8-11H2,1-2H3;2-7H,13H2,1H3;1H.
What are the key properties of methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride?
methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride has a molecular weight of 1922.03 g/mol, XLogP of 18.06, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride is sourced from PubChem (CID 160556316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).