N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide

C18H15NO3S — CID 55977915

IUPACN-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H15NO3S/c20-17(10-11-23-15-4-2-1-3-5-15)19-14-7-8-16-13(12-14)6-9-18(21)22-16/h1-9,12H,10-11H2,(H,19,20)
InChIKeyMCAPKMVGMVSCLR-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.91
Rot. Bonds5

About N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide

N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide (PubChem CID 55977915) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide
PubChem CID55977915
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC NameN-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H15NO3S/c20-17(10-11-23-15-4-2-1-3-5-15)19-14-7-8-16-13(12-14)6-9-18(21)22-16/h1-9,12H,10-11H2,(H,19,20)
InChIKeyMCAPKMVGMVSCLR-UHFFFAOYSA-N
XLogP3.91
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-N-(2-oxochromen-6-yl)octanediamide
CID 86581290
2-(benzenesulfonyl)-N-(2-oxochromen-6-yl)acetamide
CID 3978190
(2-oxochromen-6-yl)carbamic acid
CID 18427920
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 4298735
3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide
CID 176507451
2-(2-methoxyethoxy)-N-(2-oxochromen-6-yl)acetamide
CID 60580990
2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
CID 102234883
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-oxochromen-6-yl)butanamide
CID 45495167
2-(2,5-dichlorophenyl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 3864431
2-(9-oxoacridin-10-yl)-N-(2-oxochromen-6-yl)acetamide
CID 47059966
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 55979578

Frequently Asked Questions

What is the IUPAC name of N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide (CID 55977915) is N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide?
The InChIKey is MCAPKMVGMVSCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-17(10-11-23-15-4-2-1-3-5-15)19-14-7-8-16-13(12-14)6-9-18(21)22-16/h1-9,12H,10-11H2,(H,19,20).
What are the key properties of N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide?
N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide has a molecular weight of 325.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 55977915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).