5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C24H35NO5S — CID 143324551

IUPAC5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCCOCC(CO)N(C(=O)C1CCC(C)CC1)c1cc(C2=CCCCC2)sc1C(=O)O
InChIInChI=1S/C24H35NO5S/c1-3-30-15-19(14-26)25(23(27)18-11-9-16(2)10-12-18)20-13-21(31-22(20)24(28)29)17-7-5-4-6-8-17/h7,13,16,18-19,26H,3-6,8-12,14-15H2,1-2H3,(H,28,29)
InChIKeyHZSPMOBCNVZXGT-UHFFFAOYSA-N
MW449.61 g/mol
LogP4.96
Rot. Bonds9

About 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 143324551) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID143324551
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCCOCC(CO)N(C(=O)C1CCC(C)CC1)c1cc(C2=CCCCC2)sc1C(=O)O
InChIInChI=1S/C24H35NO5S/c1-3-30-15-19(14-26)25(23(27)18-11-9-16(2)10-12-18)20-13-21(31-22(20)24(28)29)17-7-5-4-6-8-17/h7,13,16,18-19,26H,3-6,8-12,14-15H2,1-2H3,(H,28,29)
InChIKeyHZSPMOBCNVZXGT-UHFFFAOYSA-N
XLogP4.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane
CID 143324593
5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane
CID 143324599
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
CID 71205462
5-(cyclohexen-1-yl)-3-[(3-methylcyclobutanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 70989109
azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 173129555
5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
CID 71201785
5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 159437183

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 143324551) is 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CCOCC(CO)N(C(=O)C1CCC(C)CC1)c1cc(C2=CCCCC2)sc1C(=O)O.
What is the InChIKey of 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is HZSPMOBCNVZXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-3-30-15-19(14-26)25(23(27)18-11-9-16(2)10-12-18)20-13-21(31-22(20)24(28)29)17-7-5-4-6-8-17/h7,13,16,18-19,26H,3-6,8-12,14-15H2,1-2H3,(H,28,29).
What are the key properties of 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 449.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 143324551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).