4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

C36H37N3O4S — CID 121257731

About 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 121257731) has the molecular formula C36H37N3O4S and a molecular weight of 607.78 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 121257731
• Molecular Formula: C36H37N3O4S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.25
• IUPAC Name: 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CCNC5CC5)c4)sc4c3CCCC4)cc2)cc1
• InChI: InChI=1S/C36H37N3O4S/c40-33(27-5-3-4-25(22-27)20-21-37-28-18-19-28)39-35-32(30-6-1-2-7-31(30)44-35)34(41)38-29-16-12-24(13-17-29)9-8-23-10-14-26(15-11-23)36(42)43/h3-5,10-17,22,28,37H,1-2,6-9,18-21H2,(H,38,41)(H,39,40)(H,42,43)
• InChIKey: FDYLESIBHHWYSX-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 121257731) is 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CCNC5CC5)c4)sc4c3CCCC4)cc2)cc1.

What is the InChIKey of 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The InChIKey is FDYLESIBHHWYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O4S/c40-33(27-5-3-4-25(22-27)20-21-37-28-18-19-28)39-35-32(30-6-1-2-7-31(30)44-35)34(41)38-29-16-12-24(13-17-29)9-8-23-10-14-26(15-11-23)36(42)43/h3-5,10-17,22,28,37H,1-2,6-9,18-21H2,(H,38,41)(H,39,40)(H,42,43).

What are the key properties of 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 607.78 g/mol, XLogP of 6.91, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[3-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 121257731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).