5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide

C19H15Cl2N3O4S2 — CID 46932707

About 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 46932707) has the molecular formula C19H15Cl2N3O4S2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide
• PubChem CID: 46932707
• Molecular Formula: C19H15Cl2N3O4S2
• Molecular Weight: 484.39 g/mol
• Exact Mass: 482.99
• IUPAC Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide
• SMILES: COc1cccc(CN(C)C(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
• InChI: InChI=1S/C19H15Cl2N3O4S2/c1-23(10-11-4-3-5-12(6-11)28-2)18(25)16-7-15(24(26)27)19(29-16)30-17-13(20)8-22-9-14(17)21/h3-9H,10H2,1-2H3
• InChIKey: XPSYBYXKDIMZNS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 85.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.39
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
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]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide?

The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide (CID 46932707) is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide.

What is the SMILES notation for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide?

The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide is COc1cccc(CN(C)C(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1.

What is the InChIKey of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide?

The InChIKey is XPSYBYXKDIMZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4S2/c1-23(10-11-4-3-5-12(6-11)28-2)18(25)16-7-15(24(26)27)19(29-16)30-17-13(20)8-22-9-14(17)21/h3-9H,10H2,1-2H3.

What are the key properties of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide?

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 484.39 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 46932707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).