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

C21H22N2O5S — CID 7521726

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

methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7521726) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• PubChem CID: 7521726
• Molecular Formula: C21H22N2O5S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.12
• IUPAC Name: methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)c1c(NC(=O)c2ccc(C(C)=O)cc2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C21H22N2O5S/c1-11-4-9-15-16(10-11)29-20(17(15)19(26)23-21(27)28-3)22-18(25)14-7-5-13(6-8-14)12(2)24/h5-8,11H,4,9-10H2,1-3H3,(H,22,25)(H,23,26,27)/t11-/m0/s1
• InChIKey: XIMVZEKIBZHHHO-NSHDSACASA-N
• XLogP: 3.82
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7521726) is methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

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

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

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

The InChIKey is XIMVZEKIBZHHHO-NSHDSACASA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-11-4-9-15-16(10-11)29-20(17(15)19(26)23-21(27)28-3)22-18(25)14-7-5-13(6-8-14)12(2)24/h5-8,11H,4,9-10H2,1-3H3,(H,22,25)(H,23,26,27)/t11-/m0/s1.

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

methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 414.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).