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

C20H21FN2O4S — CID 7597361

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

methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7597361) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• PubChem CID: 7597361
• Molecular Formula: C20H21FN2O4S
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.12
• IUPAC Name: methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C20H21FN2O4S/c1-11-3-8-14-15(9-11)28-19(17(14)18(25)23-20(26)27-2)22-16(24)10-12-4-6-13(21)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,22,24)(H,23,25,26)/t11-/m1/s1
• InChIKey: FKMKYEBZHRTIAN-LLVKDONJSA-N
• XLogP: 3.69
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7597361) is methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

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

The canonical SMILES for methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CC[C@@H](C)C2.

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

The InChIKey is FKMKYEBZHRTIAN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-11-3-8-14-15(9-11)28-19(17(14)18(25)23-20(26)27-2)22-16(24)10-12-4-6-13(21)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,22,24)(H,23,25,26)/t11-/m1/s1.

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

methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 404.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7597361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).