3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid

C26H29N3O4S2 — CID 25025476

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccccn4)s3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H29N3O4S2/c1-15(2)29(25(31)17-9-7-16(3)8-10-17)19-14-21(35-23(19)26(32)33)20-11-12-22(34-20)28-24(30)18-6-4-5-13-27-18/h4-6,11-17H,7-10H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyOFBFKQPDESFKCH-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.39
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 25025476) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID25025476
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccccn4)s3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H29N3O4S2/c1-15(2)29(25(31)17-9-7-16(3)8-10-17)19-14-21(35-23(19)26(32)33)20-11-12-22(34-20)28-24(30)18-6-4-5-13-27-18/h4-6,11-17H,7-10H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyOFBFKQPDESFKCH-UHFFFAOYSA-N
XLogP6.39
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid
CID 72945365
3-[(4-Methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 25024694
3-[Isopropyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 25025280
5-[4-[(3-Fluoropyridine-2-carbonyl)amino]phenyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 25026482
3-[2,2-Difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 25026875
3-[(4-Fluoro-4-methyl-cyclohexanecarbonyl)-isopropyl-amino]-5-[4-(thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 25027067
5-[4-[(5-Fluoropyridine-3-carbonyl)amino]phenyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 49773268
3-[(2R)-2-cyclohexyl-6-oxo-4-[6-(trifluoromethyl)pyridin-3-yl]sulfonylpiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 67208743
3-(Pyridine-2-carbonylamino)-1-benzothiophene-2-carboxylic acid
CID 17429875
5-(6-Fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 58869698
3-[(4-Fluoro-4-methylcyclohexanecarbonyl)-propylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 67406335
3-[(4-Fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68810773

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid (CID 25025476) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccccn4)s3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is OFBFKQPDESFKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-15(2)29(25(31)17-9-7-16(3)8-10-17)19-14-21(35-23(19)26(32)33)20-11-12-22(34-20)28-24(30)18-6-4-5-13-27-18/h4-6,11-17H,7-10H2,1-3H3,(H,28,30)(H,32,33).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 511.67 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyridine-2-carbonylamino)thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25025476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).