methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C20H22N2O5S — CID 7521716

About methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7521716) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• PubChem CID: 7521716
• Molecular Formula: C20H22N2O5S
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.12
• IUPAC Name: methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C20H22N2O5S/c1-11-4-9-14-15(10-11)28-19(16(14)18(24)22-20(25)27-3)21-17(23)12-5-7-13(26-2)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,21,23)(H,22,24,25)/t11-/m1/s1
• InChIKey: GAWLHPQROLDMEC-LLVKDONJSA-N
• XLogP: 3.63
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The IUPAC name of methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7521716) is methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

What is the SMILES notation for methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The canonical SMILES for methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@@H](C)C2.

What is the InChIKey of methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The InChIKey is GAWLHPQROLDMEC-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-11-4-9-14-15(10-11)28-19(16(14)18(24)22-20(25)27-3)21-17(23)12-5-7-13(26-2)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,21,23)(H,22,24,25)/t11-/m1/s1.

What are the key properties of methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 402.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).