3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide

C26H18Cl2N2O2S2 — CID 5225240

About 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 5225240) has the molecular formula C26H18Cl2N2O2S2 and a molecular weight of 525.48 g/mol. Its IUPAC name is 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 5225240
• Molecular Formula: C26H18Cl2N2O2S2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.02
• IUPAC Name: 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NCc1ccc(CNC(=O)c2sc3ccccc3c2Cl)cc1)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C26H18Cl2N2O2S2/c27-21-17-5-1-3-7-19(17)33-23(21)25(31)29-13-15-9-11-16(12-10-15)14-30-26(32)24-22(28)18-6-2-4-8-20(18)34-24/h1-12H,13-14H2,(H,29,31)(H,30,32)
• InChIKey: QHIFAFTVUJWEKL-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 5225240) is 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(CNC(=O)c2sc3ccccc3c2Cl)cc1)c1sc2ccccc2c1Cl.

What is the InChIKey of 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is QHIFAFTVUJWEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O2S2/c27-21-17-5-1-3-7-19(17)33-23(21)25(31)29-13-15-9-11-16(12-10-15)14-30-26(32)24-22(28)18-6-2-4-8-20(18)34-24/h1-12H,13-14H2,(H,29,31)(H,30,32).

What are the key properties of 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 525.48 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5225240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).