5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid

C26H35N2O4S+ — CID 59752311

IUPAC5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(N(C(=O)C3CCC(C)CC3)C3CC[NH+](C)CC3)c(C(=O)O)s2)cc1
InChIInChI=1S/C26H34N2O4S/c1-17-4-6-19(7-5-17)25(29)28(20-12-14-27(2)15-13-20)22-16-23(33-24(22)26(30)31)18-8-10-21(32-3)11-9-18/h8-11,16-17,19-20H,4-7,12-15H2,1-3H3,(H,30,31)/p+1
InChIKeyGQURVKHOKJCEHK-UHFFFAOYSA-O
MW471.64 g/mol
LogP3.96
Rot. Bonds6

About 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid

5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 59752311) has the molecular formula C26H35N2O4S+ and a molecular weight of 471.64 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID59752311
Molecular FormulaC26H35N2O4S+
Molecular Weight471.64 g/mol
Exact Mass471.23
IUPAC Name5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(N(C(=O)C3CCC(C)CC3)C3CC[NH+](C)CC3)c(C(=O)O)s2)cc1
InChIInChI=1S/C26H34N2O4S/c1-17-4-6-19(7-5-17)25(29)28(20-12-14-27(2)15-13-20)22-16-23(33-24(22)26(30)31)18-8-10-21(32-3)11-9-18/h8-11,16-17,19-20H,4-7,12-15H2,1-3H3,(H,30,31)/p+1
InChIKeyGQURVKHOKJCEHK-UHFFFAOYSA-O
XLogP3.96
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

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-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
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
CID 67985999
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
CID 59752385
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid (CID 59752311) is 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid is COc1ccc(-c2cc(N(C(=O)C3CCC(C)CC3)C3CC[NH+](C)CC3)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is GQURVKHOKJCEHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N2O4S/c1-17-4-6-19(7-5-17)25(29)28(20-12-14-27(2)15-13-20)22-16-23(33-24(22)26(30)31)18-8-10-21(32-3)11-9-18/h8-11,16-17,19-20H,4-7,12-15H2,1-3H3,(H,30,31)/p+1.
What are the key properties of 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid?
5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 471.64 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59752311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).