5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide

C16H11Cl2N3O3S3 — CID 46932520

About 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide (PubChem CID 46932520) has the molecular formula C16H11Cl2N3O3S3 and a molecular weight of 460.39 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
• PubChem CID: 46932520
• Molecular Formula: C16H11Cl2N3O3S3
• Molecular Weight: 460.39 g/mol
• Exact Mass: 458.93
• IUPAC Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
• SMILES: O=C(NCCc1cccs1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
• InChI: InChI=1S/C16H11Cl2N3O3S3/c17-10-7-19-8-11(18)14(10)27-16-12(21(23)24)6-13(26-16)15(22)20-4-3-9-2-1-5-25-9/h1-2,5-8H,3-4H2,(H,20,22)
• InChIKey: XMSAJEALMXHBQY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide?

The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide (CID 46932520) is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide.

What is the SMILES notation for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide?

The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide is O=C(NCCc1cccs1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1.

What is the InChIKey of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide?

The InChIKey is XMSAJEALMXHBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3S3/c17-10-7-19-8-11(18)14(10)27-16-12(21(23)24)6-13(26-16)15(22)20-4-3-9-2-1-5-25-9/h1-2,5-8H,3-4H2,(H,20,22).

What are the key properties of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide?

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide has a molecular weight of 460.39 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 46932520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).