cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C24H36N2O4S — CID 51705941

About cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 51705941) has the molecular formula C24H36N2O4S and a molecular weight of 448.63 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 51705941
• Molecular Formula: C24H36N2O4S
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.24
• IUPAC Name: cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C24H36N2O4S/c1-13(2)25-21(28)19-17-11-10-14(24(3,4)5)12-18(17)31-22(19)26-20(27)15-8-6-7-9-16(15)23(29)30/h13-16H,6-12H2,1-5H3,(H,25,28)(H,26,27)(H,29,30)/t14-,15-,16+/m1/s1
• InChIKey: YPGFTJHFUXAJDQ-OAGGEKHMSA-N
• XLogP: 4.87
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 51705941) is cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CC(C)NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2.

What is the InChIKey of cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is YPGFTJHFUXAJDQ-OAGGEKHMSA-N. The full InChI is InChI=1S/C24H36N2O4S/c1-13(2)25-21(28)19-17-11-10-14(24(3,4)5)12-18(17)31-22(19)26-20(27)15-8-6-7-9-16(15)23(29)30/h13-16H,6-12H2,1-5H3,(H,25,28)(H,26,27)(H,29,30)/t14-,15-,16+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 448.63 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 51705941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).