methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate

C28H32N2O3S — CID 71055048

IUPACmethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3ccccn3)cc2)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C28H32N2O3S/c1-18(2)30(27(31)22-10-8-19(3)9-11-22)24-17-25(34-26(24)28(32)33-4)21-14-12-20(13-15-21)23-7-5-6-16-29-23/h5-7,12-19,22H,8-11H2,1-4H3
InChIKeyLWFMESDMDGPWMJ-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.83
Rot. Bonds6

About methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate

methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate (PubChem CID 71055048) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
PubChem CID71055048
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Namemethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3ccccn3)cc2)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C28H32N2O3S/c1-18(2)30(27(31)22-10-8-19(3)9-11-22)24-17-25(34-26(24)28(32)33-4)21-14-12-20(13-15-21)23-7-5-6-16-29-23/h5-7,12-19,22H,8-11H2,1-4H3
InChIKeyLWFMESDMDGPWMJ-UHFFFAOYSA-N
XLogP6.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
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
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 173069717
potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 67405237

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate (CID 71055048) is methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3ccccn3)cc2)cc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate?
The InChIKey is LWFMESDMDGPWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-18(2)30(27(31)22-10-8-19(3)9-11-22)24-17-25(34-26(24)28(32)33-4)21-14-12-20(13-15-21)23-7-5-6-16-29-23/h5-7,12-19,22H,8-11H2,1-4H3.
What are the key properties of methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate?
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate has a molecular weight of 476.64 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 71055048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).