N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide

C21H14N2O4S — CID 16857844

IUPACN-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H14N2O4S/c22-18(24)14-11-17(12-6-2-1-3-7-12)28-20(14)23-19(25)15-10-13-8-4-5-9-16(13)27-21(15)26/h1-11H,(H2,22,24)(H,23,25)
InChIKeyXHXRTVVHMIAMNG-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.87
Rot. Bonds4

About N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide

N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 16857844) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide
PubChem CID16857844
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC NameN-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H14N2O4S/c22-18(24)14-11-17(12-6-2-1-3-7-12)28-20(14)23-19(25)15-10-13-8-4-5-9-16(13)27-21(15)26/h1-11H,(H2,22,24)(H,23,25)
InChIKeyXHXRTVVHMIAMNG-UHFFFAOYSA-N
XLogP3.87
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamoyl-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 34584567
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
N-(2,6-difluorophenyl)-2-oxochromene-3-carboxamide
CID 42618006
6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095899
5-phenyl-2-[(2-sulfanylacetyl)amino]thiophene-3-carboxamide
CID 87897926
2-[(3,4-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857829
N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
N-[3-(6-methoxypyridazin-3-yl)phenyl]-2-oxochromene-3-carboxamide
CID 7593527
2-oxochromene-3-carboxylic acid
CID 161011590

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide (CID 16857844) is N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide is NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is XHXRTVVHMIAMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c22-18(24)14-11-17(12-6-2-1-3-7-12)28-20(14)23-19(25)15-10-13-8-4-5-9-16(13)27-21(15)26/h1-11H,(H2,22,24)(H,23,25).
What are the key properties of N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide?
N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 16857844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).