(1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C21H21ClN2O4S — CID 27527077

About (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 27527077) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 27527077
• Molecular Formula: C21H21ClN2O4S
• Molecular Weight: 432.93 g/mol
• Exact Mass: 432.09
• IUPAC Name: (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• SMILES: CC1=C(C)C[C@H](C(=O)Nc2sccc2C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)O)C1
• InChI: InChI=1S/C21H21ClN2O4S/c1-11-9-16(17(21(27)28)10-12(11)2)19(26)24-20-15(7-8-29-20)18(25)23-14-5-3-13(22)4-6-14/h3-8,16-17H,9-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1
• InChIKey: CILRTPSCUCEWGO-IRXDYDNUSA-N
• XLogP: 5.04
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 27527077) is (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@H](C(=O)Nc2sccc2C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)O)C1.

What is the InChIKey of (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is CILRTPSCUCEWGO-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-11-9-16(17(21(27)28)10-12(11)2)19(26)24-20-15(7-8-29-20)18(25)23-14-5-3-13(22)4-6-14/h3-8,16-17H,9-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1.

What are the key properties of (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?

(1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 432.93 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27527077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).