3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid

C24H35NO5S — CID 67475798

IUPAC3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid
SMILESCC(O)CCCN(C(=O)C1CCC(C)CC1)c1cc(C2CCC(=O)CC2)sc1C(=O)O
InChIInChI=1S/C24H35NO5S/c1-15-5-7-18(8-6-15)23(28)25(13-3-4-16(2)26)20-14-21(31-22(20)24(29)30)17-9-11-19(27)12-10-17/h14-18,26H,3-13H2,1-2H3,(H,29,30)
InChIKeyVPLHWEDUKQWXMV-UHFFFAOYSA-N
MW449.61 g/mol
LogP4.99
Rot. Bonds8

About 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid

3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid (PubChem CID 67475798) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid
PubChem CID67475798
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid
SMILESCC(O)CCCN(C(=O)C1CCC(C)CC1)c1cc(C2CCC(=O)CC2)sc1C(=O)O
InChIInChI=1S/C24H35NO5S/c1-15-5-7-18(8-6-15)23(28)25(13-3-4-16(2)26)20-14-21(31-22(20)24(29)30)17-9-11-19(27)12-10-17/h14-18,26H,3-13H2,1-2H3,(H,29,30)
InChIKeyVPLHWEDUKQWXMV-UHFFFAOYSA-N
XLogP4.99
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-{isopropyl[(Trans-4-Methylcyclohexyl)carbonyl]amino}-5-Phenylthiophene-2-Carboxylic Acid
CID 503536
VX-222
CID 24798764
Vch759;vch 759
CID 53318955
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}thiophene-2-Carboxylic Acid
CID 11653976
3-{(2r,5r)-5-Cyclohexyl-2-[(2r)-2-Hydroxypropyl]-3-Oxomorpholin-4-Yl}-5-(3,3-Dimethylbut-1-Yn-1-Yl)thiophene-2-Carboxylic Acid
CID 56646613
3-(Isopropyl(4-Methylbenzoyl)Amino)-5-Phenylthiophene-2-Carboxylic Acid
CID 503535
3-[(2r)-2-Cyclohexyl-5-Oxopyrrolidin-1-Yl]-5-Phenylthiophene-2-Carboxylic Acid
CID 77620546
3-[(4-Hydroxy-cyclohexyl)-(4-methyl-cyclohexanecarbonyl)-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 10455984
5-(3-Methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 11610492
VCH-916 free acid(1200133-34-1 free base)
CID 11963194
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 24988613
5-(5-Hydroxy-3,3-dimethyl-pent-1-ynyl)-3-{(4-methyl-cyclohexanecarbonyl)-[4-(tetrahydro-furan-3-yloxy)-cyclohexyl]-amino}-thiophene-2-carboxylic acid
CID 50905947

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid (CID 67475798) is 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid is CC(O)CCCN(C(=O)C1CCC(C)CC1)c1cc(C2CCC(=O)CC2)sc1C(=O)O.
What is the InChIKey of 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid?
The InChIKey is VPLHWEDUKQWXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-15-5-7-18(8-6-15)23(28)25(13-3-4-16(2)26)20-14-21(31-22(20)24(29)30)17-9-11-19(27)12-10-17/h14-18,26H,3-13H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid?
3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid has a molecular weight of 449.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67475798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).