5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide

C18H20Cl2N4O3S2 — CID 67494835

About 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide (PubChem CID 67494835) has the molecular formula C18H20Cl2N4O3S2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide
• PubChem CID: 67494835
• Molecular Formula: C18H20Cl2N4O3S2
• Molecular Weight: 475.42 g/mol
• Exact Mass: 474.04
• IUPAC Name: 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide
• SMILES: CCCN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1
• InChI: InChI=1S/C18H20Cl2N4O3S2/c1-2-5-23-6-3-11(4-7-23)22-17(25)15-8-14(24(26)27)18(28-15)29-16-12(19)9-21-10-13(16)20/h8-11H,2-7H2,1H3,(H,22,25)
• InChIKey: LCLUNCFCYFMUHI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 88.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	5.11
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-(1-propylpiperidin-4-yl)thiophene-2-carboxamide?

The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide (CID 67494835) is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide?

The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide is CCCN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1.

What is the InChIKey of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide?

The InChIKey is LCLUNCFCYFMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3S2/c1-2-5-23-6-3-11(4-7-23)22-17(25)15-8-14(24(26)27)18(28-15)29-16-12(19)9-21-10-13(16)20/h8-11H,2-7H2,1H3,(H,22,25).

What are the key properties of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide?

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(1-propylpiperidin-4-yl)thiophene-2-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 5.11, 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-(1-propylpiperidin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 67494835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).