methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H27FN2O4S2 — CID 18910037

About methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910037) has the molecular formula C27H27FN2O4S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910037
• Molecular Formula: C27H27FN2O4S2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.14
• IUPAC Name: methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccccc3F)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C27H27FN2O4S2/c1-15-11-12-20-22(13-15)36-26(23(20)27(33)34-3)30-24(31)16(2)35-18-8-6-7-17(14-18)29-25(32)19-9-4-5-10-21(19)28/h4-10,14-16H,11-13H2,1-3H3,(H,29,32)(H,30,31)
• InChIKey: RBASDPUZHRPUDL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910037) is methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccccc3F)c2)sc2c1CCC(C)C2.

What is the InChIKey of methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is RBASDPUZHRPUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S2/c1-15-11-12-20-22(13-15)36-26(23(20)27(33)34-3)30-24(31)16(2)35-18-8-6-7-17(14-18)29-25(32)19-9-4-5-10-21(19)28/h4-10,14-16H,11-13H2,1-3H3,(H,29,32)(H,30,31).

What are the key properties of methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).