7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C22H22ClNO4S2 — CID 23602756

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

7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602756) has the molecular formula C22H22ClNO4S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
• PubChem CID: 23602756
• Molecular Formula: C22H22ClNO4S2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.07
• IUPAC Name: 7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
• SMILES: CC(C)CCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
• InChI: InChI=1S/C22H22ClNO4S2/c1-14(2)7-8-24(12-17-4-3-9-28-17)22(25)19-10-15-13-30(26,27)20-11-16(23)5-6-18(20)21(15)29-19/h3-6,9-11,14H,7-8,12-13H2,1-2H3
• InChIKey: QVDHOJBVGQMMBK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602756) is 7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

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

The canonical SMILES for 7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is CC(C)CCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2.

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

The InChIKey is QVDHOJBVGQMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S2/c1-14(2)7-8-24(12-17-4-3-9-28-17)22(25)19-10-15-13-30(26,27)20-11-16(23)5-6-18(20)21(15)29-19/h3-6,9-11,14H,7-8,12-13H2,1-2H3.

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

7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).