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

C19H13Cl2N3O5S3 — CID 126559339

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

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide (PubChem CID 126559339) has the molecular formula C19H13Cl2N3O5S3 and a molecular weight of 530.44 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide
• PubChem CID: 126559339
• Molecular Formula: C19H13Cl2N3O5S3
• Molecular Weight: 530.44 g/mol
• Exact Mass: 528.94
• IUPAC Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide
• SMILES: CC1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
• InChI: InChI=1S/C19H13Cl2N3O5S3/c1-9-8-32(28,29)16-4-10(2-3-11(9)16)23-18(25)15-5-14(24(26)27)19(30-15)31-17-12(20)6-22-7-13(17)21/h2-7,9H,8H2,1H3,(H,23,25)
• InChIKey: YEZAUTQLDFTNCN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 119.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
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-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide?

The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide (CID 126559339) is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-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-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide?

The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide is CC1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21.

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

The InChIKey is YEZAUTQLDFTNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O5S3/c1-9-8-32(28,29)16-4-10(2-3-11(9)16)23-18(25)15-5-14(24(26)27)19(30-15)31-17-12(20)6-22-7-13(17)21/h2-7,9H,8H2,1H3,(H,23,25).

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

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide has a molecular weight of 530.44 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 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-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 126559339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).