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

C20H16BrNO3S2 — CID 138805635

IUPAC7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cc3c(s2)-c2ccc(Br)cc2S(=O)(=O)C3)cc1
InChIInChI=1S/C20H16BrNO3S2/c1-12-2-4-13(5-3-12)10-22-20(23)17-8-14-11-27(24,25)18-9-15(21)6-7-16(18)19(14)26-17/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyHSUVTTFULMGARX-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.70
Rot. Bonds3

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

7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 138805635) has the molecular formula C20H16BrNO3S2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID138805635
Molecular FormulaC20H16BrNO3S2
Molecular Weight462.39 g/mol
Exact Mass460.98
IUPAC Name7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cc3c(s2)-c2ccc(Br)cc2S(=O)(=O)C3)cc1
InChIInChI=1S/C20H16BrNO3S2/c1-12-2-4-13(5-3-12)10-22-20(23)17-8-14-11-27(24,25)18-9-15(21)6-7-16(18)19(14)26-17/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyHSUVTTFULMGARX-UHFFFAOYSA-N
XLogP4.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 138805635) is 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is Cc1ccc(CNC(=O)c2cc3c(s2)-c2ccc(Br)cc2S(=O)(=O)C3)cc1.
What is the InChIKey of 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is HSUVTTFULMGARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO3S2/c1-12-2-4-13(5-3-12)10-22-20(23)17-8-14-11-27(24,25)18-9-15(21)6-7-16(18)19(14)26-17/h2-9H,10-11H2,1H3,(H,22,23).
What are the key properties of 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 462.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 138805635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).