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

C19H19FN2O4S — CID 7521713

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

methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7521713) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• PubChem CID: 7521713
• Molecular Formula: C19H19FN2O4S
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.10
• IUPAC Name: methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C19H19FN2O4S/c1-10-6-7-13-14(8-10)27-18(15(13)17(24)22-19(25)26-2)21-16(23)11-4-3-5-12(20)9-11/h3-5,9-10H,6-8H2,1-2H3,(H,21,23)(H,22,24,25)/t10-/m0/s1
• InChIKey: QUSPAVIWFDHUGL-JTQLQIEISA-N
• XLogP: 3.76
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7521713) is methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

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

The canonical SMILES for methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CC[C@H](C)C2.

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

The InChIKey is QUSPAVIWFDHUGL-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-10-6-7-13-14(8-10)27-18(15(13)17(24)22-19(25)26-2)21-16(23)11-4-3-5-12(20)9-11/h3-5,9-10H,6-8H2,1-2H3,(H,21,23)(H,22,24,25)/t10-/m0/s1.

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

methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 390.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).