methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

C41H49N3O4S — CID 121257720

About methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (PubChem CID 121257720) has the molecular formula C41H49N3O4S and a molecular weight of 679.93 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• PubChem CID: 121257720
• Molecular Formula: C41H49N3O4S
• Molecular Weight: 679.93 g/mol
• Exact Mass: 679.34
• IUPAC Name: methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• SMILES: CCCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C(CC)CC
• InChI: InChI=1S/C41H49N3O4S/c1-5-25-44(34(6-2)7-3)27-30-11-10-12-32(26-30)38(45)43-40-37(35-13-8-9-14-36(35)49-40)39(46)42-33-23-19-29(20-24-33)16-15-28-17-21-31(22-18-28)41(47)48-4/h10-12,17-24,26,34H,5-9,13-16,25,27H2,1-4H3,(H,42,46)(H,43,45)
• InChIKey: XIDXVKOGRHLHHG-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.93
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (CID 121257720) is methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is CCCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C(CC)CC.

What is the InChIKey of methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The InChIKey is XIDXVKOGRHLHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O4S/c1-5-25-44(34(6-2)7-3)27-30-11-10-12-32(26-30)38(45)43-40-37(35-13-8-9-14-36(35)49-40)39(46)42-33-23-19-29(20-24-33)16-15-28-17-21-31(22-18-28)41(47)48-4/h10-12,17-24,26,34H,5-9,13-16,25,27H2,1-4H3,(H,42,46)(H,43,45).

What are the key properties of methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate has a molecular weight of 679.93 g/mol, XLogP of 9.10, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 121257720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).