6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide

C23H15BrN2O4S — CID 4319423

IUPAC6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2C#N)cc1
InChIInChI=1S/C23H15BrN2O4S/c1-12-20(13-3-6-16(29-2)7-4-13)18(11-25)22(31-12)26-21(27)17-10-14-9-15(24)5-8-19(14)30-23(17)28/h3-10H,1-2H3,(H,26,27)
InChIKeyLGQSOLVKBHERDI-UHFFFAOYSA-N
MW495.35 g/mol
LogP5.72
Rot. Bonds4

About 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide

6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 4319423) has the molecular formula C23H15BrN2O4S and a molecular weight of 495.35 g/mol. Its IUPAC name is 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide
PubChem CID4319423
Molecular FormulaC23H15BrN2O4S
Molecular Weight495.35 g/mol
Exact Mass493.99
IUPAC Name6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2C#N)cc1
InChIInChI=1S/C23H15BrN2O4S/c1-12-20(13-3-6-16(29-2)7-4-13)18(11-25)22(31-12)26-21(27)17-10-14-9-15(24)5-8-19(14)30-23(17)28/h3-10H,1-2H3,(H,26,27)
InChIKeyLGQSOLVKBHERDI-UHFFFAOYSA-N
XLogP5.72
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.35
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19227473
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide
CID 19289107
6-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
CID 19207124
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-6-methoxy-2-oxochromene-3-carboxamide
CID 19229192
N-(2-cyanocyclopenten-1-yl)-6-methoxy-2-oxochromene-3-carboxamide
CID 6710540
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
6-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-oxochromene-3-carboxamide
CID 4913043
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 2102409

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide (CID 4319423) is 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide is COc1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2C#N)cc1.
What is the InChIKey of 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is LGQSOLVKBHERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O4S/c1-12-20(13-3-6-16(29-2)7-4-13)18(11-25)22(31-12)26-21(27)17-10-14-9-15(24)5-8-19(14)30-23(17)28/h3-10H,1-2H3,(H,26,27).
What are the key properties of 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide?
6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 495.35 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4319423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).