N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C16H16BrNOS2 — CID 107575004

About N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 107575004) has the molecular formula C16H16BrNOS2 and a molecular weight of 382.35 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
• PubChem CID: 107575004
• Molecular Formula: C16H16BrNOS2
• Molecular Weight: 382.35 g/mol
• Exact Mass: 380.99
• IUPAC Name: N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc3c(s2)CCSC3)cc(C)c1Br
• InChI: InChI=1S/C16H16BrNOS2/c1-9-5-12(6-10(2)15(9)17)18-16(19)14-7-11-8-20-4-3-13(11)21-14/h5-7H,3-4,8H2,1-2H3,(H,18,19)
• InChIKey: INIRVMOSZPVTLF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.35
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?

The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 107575004) is N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?

The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is Cc1cc(NC(=O)c2cc3c(s2)CCSC3)cc(C)c1Br.

What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?

The InChIKey is INIRVMOSZPVTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS2/c1-9-5-12(6-10(2)15(9)17)18-16(19)14-7-11-8-20-4-3-13(11)21-14/h5-7H,3-4,8H2,1-2H3,(H,18,19).

What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?

N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 382.35 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 107575004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).