5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide

C19H14Cl2N4O4S3 — CID 171356447

About 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide (PubChem CID 171356447) has the molecular formula C19H14Cl2N4O4S3 and a molecular weight of 529.45 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide
• PubChem CID: 171356447
• Molecular Formula: C19H14Cl2N4O4S3
• Molecular Weight: 529.45 g/mol
• Exact Mass: 527.96
• IUPAC Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide
• SMILES: [H]N=S1(=O)CC(C)c2ccc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)cc21
• InChI: InChI=1S/C19H14Cl2N4O4S3/c1-9-8-32(22,29)16-4-10(2-3-11(9)16)24-18(26)15-5-14(25(27)28)19(30-15)31-17-12(20)6-23-7-13(17)21/h2-7,9,22H,8H2,1H3,(H,24,26)
• InChIKey: OZSIXGYRVPWENG-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 126.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide?

The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide (CID 171356447) is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide.

What is the SMILES notation for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide?

The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide is [H]N=S1(=O)CC(C)c2ccc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)cc21.

What is the InChIKey of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide?

The InChIKey is OZSIXGYRVPWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O4S3/c1-9-8-32(22,29)16-4-10(2-3-11(9)16)24-18(26)15-5-14(25(27)28)19(30-15)31-17-12(20)6-23-7-13(17)21/h2-7,9,22H,8H2,1H3,(H,24,26).

What are the key properties of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide?

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide has a molecular weight of 529.45 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 171356447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).