3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide

C22H14Cl2N2O4S — CID 95733493

About 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide (PubChem CID 95733493) has the molecular formula C22H14Cl2N2O4S and a molecular weight of 473.34 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 95733493
• Molecular Formula: C22H14Cl2N2O4S
• Molecular Weight: 473.34 g/mol
• Exact Mass: 472.01
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1sc2c([N+](=O)[O-])cccc2c1Cl
• InChI: InChI=1S/C22H14Cl2N2O4S/c23-13-9-10-16(15(11-13)19(27)12-5-2-1-3-6-12)25-22(28)21-18(24)14-7-4-8-17(26(29)30)20(14)31-21/h1-11,19,27H,(H,25,28)/t19-/m1/s1
• InChIKey: DFRVHDXFAURFPZ-LJQANCHMSA-N
• XLogP: 6.45
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.34
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide (CID 95733493) is 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1sc2c([N+](=O)[O-])cccc2c1Cl.

What is the InChIKey of 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is DFRVHDXFAURFPZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4S/c23-13-9-10-16(15(11-13)19(27)12-5-2-1-3-6-12)25-22(28)21-18(24)14-7-4-8-17(26(29)30)20(14)31-21/h1-11,19,27H,(H,25,28)/t19-/m1/s1.

What are the key properties of 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide?

3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 473.34 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95733493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).