trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C24H34N2O4S — CID 124715019

About trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124715019) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 124715019
• Molecular Formula: C24H34N2O4S
• Molecular Weight: 446.61 g/mol
• Exact Mass: 446.22
• IUPAC Name: trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1
• InChI: InChI=1S/C24H34N2O4S/c1-14-11-12-18-19(13-14)31-23(20(18)22(28)25-15-7-3-2-4-8-15)26-21(27)16-9-5-6-10-17(16)24(29)30/h14-17H,2-13H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t14-,16-,17-/m1/s1
• InChIKey: NNGYGBWIDHQRIL-DJIMGWMZSA-N
• XLogP: 4.76
• 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	446.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 124715019) is trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1.

What is the InChIKey of trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is NNGYGBWIDHQRIL-DJIMGWMZSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-14-11-12-18-19(13-14)31-23(20(18)22(28)25-15-7-3-2-4-8-15)26-21(27)16-9-5-6-10-17(16)24(29)30/h14-17H,2-13H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t14-,16-,17-/m1/s1.

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

trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 446.61 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124715019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).