3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C18H27NO4S — CID 67475628

IUPAC3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC(O)CCCN(C(=O)C1CCC(C)CC1)c1ccsc1C(=O)O
InChIInChI=1S/C18H27NO4S/c1-12-5-7-14(8-6-12)17(21)19(10-3-4-13(2)20)15-9-11-24-16(15)18(22)23/h9,11-14,20H,3-8,10H2,1-2H3,(H,22,23)
InChIKeyYZSSTUXDOBVYJW-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.77
Rot. Bonds7

About 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 67475628) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID67475628
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC(O)CCCN(C(=O)C1CCC(C)CC1)c1ccsc1C(=O)O
InChIInChI=1S/C18H27NO4S/c1-12-5-7-14(8-6-12)17(21)19(10-3-4-13(2)20)15-9-11-24-16(15)18(22)23/h9,11-14,20H,3-8,10H2,1-2H3,(H,22,23)
InChIKeyYZSSTUXDOBVYJW-UHFFFAOYSA-N
XLogP3.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid
CID 67475798
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 22496298
5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67987293
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67035914
3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
CID 118031174
N-(4-hydroxypentyl)-4-methylcyclohexane-1-carboxamide
CID 107300527
3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
CID 10480756
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 118020917
3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 22496326
CID 58664441
CID 58664441

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 67475628) is 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC(O)CCCN(C(=O)C1CCC(C)CC1)c1ccsc1C(=O)O.
What is the InChIKey of 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is YZSSTUXDOBVYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-12-5-7-14(8-6-12)17(21)19(10-3-4-13(2)20)15-9-11-24-16(15)18(22)23/h9,11-14,20H,3-8,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 353.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 67475628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).