methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate

C27H33NO3S — CID 59752338

IUPACmethyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
SMILESC=C1CCC(N(C(=O)C2CCC(C)CC2)c2cc(-c3ccccc3)sc2C(=O)OC)CC1
InChIInChI=1S/C27H33NO3S/c1-18-9-13-21(14-10-18)26(29)28(22-15-11-19(2)12-16-22)23-17-24(20-7-5-4-6-8-20)32-25(23)27(30)31-3/h4-8,17-18,21-22H,2,9-16H2,1,3H3
InChIKeyWSLMYTURQSHWOR-UHFFFAOYSA-N
MW451.63 g/mol
LogP6.86
Rot. Bonds5

About methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 59752338) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID59752338
Molecular FormulaC27H33NO3S
Molecular Weight451.63 g/mol
Exact Mass451.22
IUPAC Namemethyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
SMILESC=C1CCC(N(C(=O)C2CCC(C)CC2)c2cc(-c3ccccc3)sc2C(=O)OC)CC1
InChIInChI=1S/C27H33NO3S/c1-18-9-13-21(14-10-18)26(29)28(22-15-11-19(2)12-16-22)23-17-24(20-7-5-4-6-8-20)32-25(23)27(30)31-3/h4-8,17-18,21-22H,2,9-16H2,1,3H3
InChIKeyWSLMYTURQSHWOR-UHFFFAOYSA-N
XLogP6.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 58423022
CID 59752348
CID 59752348
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 67985998
N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
CID 59752385
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)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10100367
5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
CID 59752311
[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10416255

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate (CID 59752338) is methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate is C=C1CCC(N(C(=O)C2CCC(C)CC2)c2cc(-c3ccccc3)sc2C(=O)OC)CC1.
What is the InChIKey of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is WSLMYTURQSHWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3S/c1-18-9-13-21(14-10-18)26(29)28(22-15-11-19(2)12-16-22)23-17-24(20-7-5-4-6-8-20)32-25(23)27(30)31-3/h4-8,17-18,21-22H,2,9-16H2,1,3H3.
What are the key properties of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 451.63 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 59752338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).