7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C19H13ClFNO3S2 — CID 23602611

About 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602611) has the molecular formula C19H13ClFNO3S2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
• PubChem CID: 23602611
• Molecular Formula: C19H13ClFNO3S2
• Molecular Weight: 421.90 g/mol
• Exact Mass: 421.00
• IUPAC Name: 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)cc1F
• InChI: InChI=1S/C19H13ClFNO3S2/c1-10-2-4-13(8-15(10)21)22-19(23)16-6-11-9-27(24,25)17-7-12(20)3-5-14(17)18(11)26-16/h2-8H,9H2,1H3,(H,22,23)
• InChIKey: KZBIZXWOBKGJSD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.90
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?

The IUPAC name of 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602611) is 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

What is the SMILES notation for 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?

The canonical SMILES for 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is Cc1ccc(NC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)cc1F.

What is the InChIKey of 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?

The InChIKey is KZBIZXWOBKGJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO3S2/c1-10-2-4-13(8-15(10)21)22-19(23)16-6-11-9-27(24,25)17-7-12(20)3-5-14(17)18(11)26-16/h2-8H,9H2,1H3,(H,22,23).

What are the key properties of 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?

7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 421.90 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).