[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H30N2O4S — CID 7940210

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7940210) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7940210
• Molecular Formula: C21H30N2O4S
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.19
• IUPAC Name: [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1C)CCCC2
• InChI: InChI=1S/C21H30N2O4S/c1-12-8-4-6-10-16(12)23-19(25)13(2)27-21(26)18-15-9-5-7-11-17(15)28-20(18)22-14(3)24/h12-13,16H,4-11H2,1-3H3,(H,22,24)(H,23,25)/t12-,13-,16-/m1/s1
• InChIKey: RDZDSENMZUVHNN-XJKCOSOUSA-N
• XLogP: 3.83
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7940210) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1C)CCCC2.

What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is RDZDSENMZUVHNN-XJKCOSOUSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-12-8-4-6-10-16(12)23-19(25)13(2)27-21(26)18-15-9-5-7-11-17(15)28-20(18)22-14(3)24/h12-13,16H,4-11H2,1-3H3,(H,22,24)(H,23,25)/t12-,13-,16-/m1/s1.

What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 406.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7940210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).