5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid

C22H26ClNO3S — CID 58869749

IUPAC5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
SMILESCC1CCC(C(=O)N(c2sc(-c3ccc(Cl)cc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C22H26ClNO3S/c1-13(2)24(20(25)16-6-4-14(3)5-7-16)21-18(22(26)27)12-19(28-21)15-8-10-17(23)11-9-15/h8-14,16H,4-7H2,1-3H3,(H,26,27)
InChIKeySSERCJZGBATAFO-UHFFFAOYSA-N
MW419.97 g/mol
LogP6.33
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid

5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid (PubChem CID 58869749) has the molecular formula C22H26ClNO3S and a molecular weight of 419.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
PubChem CID58869749
Molecular FormulaC22H26ClNO3S
Molecular Weight419.97 g/mol
Exact Mass419.13
IUPAC Name5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
SMILESCC1CCC(C(=O)N(c2sc(-c3ccc(Cl)cc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C22H26ClNO3S/c1-13(2)24(20(25)16-6-4-14(3)5-7-16)21-18(22(26)27)12-19(28-21)15-8-10-17(23)11-9-15/h8-14,16H,4-7H2,1-3H3,(H,26,27)
InChIKeySSERCJZGBATAFO-UHFFFAOYSA-N
XLogP6.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.97
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid (CID 58869749) is 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid is CC1CCC(C(=O)N(c2sc(-c3ccc(Cl)cc3)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The InChIKey is SSERCJZGBATAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3S/c1-13(2)24(20(25)16-6-4-14(3)5-7-16)21-18(22(26)27)12-19(28-21)15-8-10-17(23)11-9-15/h8-14,16H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid has a molecular weight of 419.97 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58869749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).