3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide

C20H13NO3S — CID 878985

IUPAC3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
SMILESO=C(Nc1ccccc1S)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C20H13NO3S/c22-19(21-16-7-3-4-8-18(16)25)15-11-14-13-6-2-1-5-12(13)9-10-17(14)24-20(15)23/h1-11,25H,(H,21,22)
InChIKeyAVRLBDZXOAAWQX-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.49
Rot. Bonds2

About 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide

3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide (PubChem CID 878985) has the molecular formula C20H13NO3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
PubChem CID878985
Molecular FormulaC20H13NO3S
Molecular Weight347.40 g/mol
Exact Mass347.06
IUPAC Name3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
SMILESO=C(Nc1ccccc1S)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C20H13NO3S/c22-19(21-16-7-3-4-8-18(16)25)15-11-14-13-6-2-1-5-12(13)9-10-17(14)24-20(15)23/h1-11,25H,(H,21,22)
InChIKeyAVRLBDZXOAAWQX-UHFFFAOYSA-N
XLogP4.49
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-N-(2-phenoxyphenyl)benzo[f]chromene-2-carboxamide
CID 19133047
N-(2,5-dichlorophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3692477
3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389
N-(5-methyl-1,2-oxazol-3-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154798
dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 6616120
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)benzo[f]chromene-2-carboxamide
CID 3953765
N-(3-methyl-2-pyridinyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 827865
N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 42388329
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 16917380

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide?
The IUPAC name of 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide (CID 878985) is 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide.
What is the SMILES notation for 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide?
The canonical SMILES for 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide is O=C(Nc1ccccc1S)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide?
The InChIKey is AVRLBDZXOAAWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO3S/c22-19(21-16-7-3-4-8-18(16)25)15-11-14-13-6-2-1-5-12(13)9-10-17(14)24-20(15)23/h1-11,25H,(H,21,22).
What are the key properties of 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide?
3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 878985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).