N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide

C23H15N3O5S — CID 2225550

IUPACN-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)c2C#N)c1
InChIInChI=1S/C23H15N3O5S/c1-12-3-4-13(2)16(7-12)19-11-32-22(18(19)10-24)25-21(27)17-9-14-8-15(26(29)30)5-6-20(14)31-23(17)28/h3-9,11H,1-2H3,(H,25,27)
InChIKeyKMLNAZMBLZTHOM-UHFFFAOYSA-N
MW445.46 g/mol
LogP5.17
Rot. Bonds4

About N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide

N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 2225550) has the molecular formula C23H15N3O5S and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide
PubChem CID2225550
Molecular FormulaC23H15N3O5S
Molecular Weight445.46 g/mol
Exact Mass445.07
IUPAC NameN-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)c2C#N)c1
InChIInChI=1S/C23H15N3O5S/c1-12-3-4-13(2)16(7-12)19-11-32-22(18(19)10-24)25-21(27)17-9-14-8-15(26(29)30)5-6-20(14)31-23(17)28/h3-9,11H,1-2H3,(H,25,27)
InChIKeyKMLNAZMBLZTHOM-UHFFFAOYSA-N
XLogP5.17
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide
CID 2225151
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
N-(3-cyanothiophen-2-yl)-2-imino-6-nitrochromene-3-carboxamide
CID 19289075
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552
N-(2,6-dimethylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794377

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide (CID 2225550) is N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide is Cc1ccc(C)c(-c2csc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)c2C#N)c1.
What is the InChIKey of N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is KMLNAZMBLZTHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5S/c1-12-3-4-13(2)16(7-12)19-11-32-22(18(19)10-24)25-21(27)17-9-14-8-15(26(29)30)5-6-20(14)31-23(17)28/h3-9,11H,1-2H3,(H,25,27).
What are the key properties of N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide?
N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2225550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).