cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C23H33NO5S — CID 27527394

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

cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27527394) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 27527394
• Molecular Formula: C23H33NO5S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.21
• IUPAC Name: cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC)C1
• InChI: InChI=1S/C23H33NO5S/c1-5-23(2,3)13-10-11-16-17(12-13)30-20(18(16)22(28)29-4)24-19(25)14-8-6-7-9-15(14)21(26)27/h13-15H,5-12H2,1-4H3,(H,24,25)(H,26,27)/t13-,14-,15+/m1/s1
• InChIKey: JOFPCFCXVBWLKW-KFWWJZLASA-N
• XLogP: 4.91
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27527394) is cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-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)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC)C1.

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

The InChIKey is JOFPCFCXVBWLKW-KFWWJZLASA-N. The full InChI is InChI=1S/C23H33NO5S/c1-5-23(2,3)13-10-11-16-17(12-13)30-20(18(16)22(28)29-4)24-19(25)14-8-6-7-9-15(14)21(26)27/h13-15H,5-12H2,1-4H3,(H,24,25)(H,26,27)/t13-,14-,15+/m1/s1.

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

cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 435.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27527394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).