5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol

C31H49NO5S — CID 143324677

IUPAC5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol
SMILESC=C(C)O.COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3CCC(C)(C)CC3)sc2C(=O)O)CC1
InChIInChI=1S/C28H43NO4S.C3H6O/c1-18-5-7-20(8-6-18)26(30)29(21-9-11-22(33-4)12-10-21)23-17-24(34-25(23)27(31)32)19-13-15-28(2,3)16-14-19;1-3(2)4/h17-22H,5-16H2,1-4H3,(H,31,32);4H,1H2,2H3
InChIKeyNQGITXJBARBJOY-UHFFFAOYSA-N
MW547.80 g/mol
LogP8.32
Rot. Bonds6

About 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol

5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol (PubChem CID 143324677) has the molecular formula C31H49NO5S and a molecular weight of 547.80 g/mol. Its IUPAC name is 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol.

Molecular Properties

Compound Name5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol
PubChem CID143324677
Molecular FormulaC31H49NO5S
Molecular Weight547.80 g/mol
Exact Mass547.33
IUPAC Name5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol
SMILESC=C(C)O.COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3CCC(C)(C)CC3)sc2C(=O)O)CC1
InChIInChI=1S/C28H43NO4S.C3H6O/c1-18-5-7-20(8-6-18)26(30)29(21-9-11-22(33-4)12-10-21)23-17-24(34-25(23)27(31)32)19-13-15-28(2,3)16-14-19;1-3(2)4/h17-22H,5-16H2,1-4H3,(H,31,32);4H,1H2,2H3
InChIKeyNQGITXJBARBJOY-UHFFFAOYSA-N
XLogP8.32
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.80
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol?
The IUPAC name of 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol (CID 143324677) is 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol.
What is the SMILES notation for 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol?
The canonical SMILES for 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol is C=C(C)O.COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3CCC(C)(C)CC3)sc2C(=O)O)CC1.
What is the InChIKey of 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol?
The InChIKey is NQGITXJBARBJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4S.C3H6O/c1-18-5-7-20(8-6-18)26(30)29(21-9-11-22(33-4)12-10-21)23-17-24(34-25(23)27(31)32)19-13-15-28(2,3)16-14-19;1-3(2)4/h17-22H,5-16H2,1-4H3,(H,31,32);4H,1H2,2H3.
What are the key properties of 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol?
5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol has a molecular weight of 547.80 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol is sourced from PubChem (CID 143324677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).