N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C24H28N2O4S2 — CID 23602511

About N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602511) has the molecular formula C24H28N2O4S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
• PubChem CID: 23602511
• Molecular Formula: C24H28N2O4S2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.15
• IUPAC Name: N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
• SMILES: CCC(C)N(CCCNC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)Cc1ccco1
• InChI: InChI=1S/C24H28N2O4S2/c1-3-17(2)26(15-19-8-6-13-30-19)12-7-11-25-24(27)21-14-18-16-32(28,29)22-10-5-4-9-20(22)23(18)31-21/h4-6,8-10,13-14,17H,3,7,11-12,15-16H2,1-2H3,(H,25,27)
• InChIKey: SDLIWNZUBIUZJJ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?

The IUPAC name of N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602511) is N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

What is the SMILES notation for N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?

The canonical SMILES for N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is CCC(C)N(CCCNC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)Cc1ccco1.

What is the InChIKey of N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?

The InChIKey is SDLIWNZUBIUZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S2/c1-3-17(2)26(15-19-8-6-13-30-19)12-7-11-25-24(27)21-14-18-16-32(28,29)22-10-5-4-9-20(22)23(18)31-21/h4-6,8-10,13-14,17H,3,7,11-12,15-16H2,1-2H3,(H,25,27).

What are the key properties of N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?

N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[butan-2-yl(furan-2-ylmethyl)amino]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).