2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide

C27H19N3O3S — CID 4298735

IUPAC2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C27H19N3O3S/c31-25(28-21-12-13-24-20(15-21)11-14-26(32)33-24)17-34-27-29-22(18-7-3-1-4-8-18)16-23(30-27)19-9-5-2-6-10-19/h1-16H,17H2,(H,28,31)
InChIKeyQKKKCCSPLXPGFM-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.65
Rot. Bonds6

About 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide

2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide (PubChem CID 4298735) has the molecular formula C27H19N3O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
PubChem CID4298735
Molecular FormulaC27H19N3O3S
Molecular Weight465.53 g/mol
Exact Mass465.11
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C27H19N3O3S/c31-25(28-21-12-13-24-20(15-21)11-14-26(32)33-24)17-34-27-29-22(18-7-3-1-4-8-18)16-23(30-27)19-9-5-2-6-10-19/h1-16H,17H2,(H,28,31)
InChIKeyQKKKCCSPLXPGFM-UHFFFAOYSA-N
XLogP5.65
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.65
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

N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide
CID 55977915
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 55979578
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
2-(2,5-dichlorophenyl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 3864431
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 4282626
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 3913044
2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 3668874
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 4026797
N-(3,5-dimethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3482567
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 40560476
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730126
2-(benzenesulfonyl)-N-(2-oxochromen-6-yl)acetamide
CID 3978190

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide (CID 4298735) is 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide is O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide?
The InChIKey is QKKKCCSPLXPGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3S/c31-25(28-21-12-13-24-20(15-21)11-14-26(32)33-24)17-34-27-29-22(18-7-3-1-4-8-18)16-23(30-27)19-9-5-2-6-10-19/h1-16H,17H2,(H,28,31).
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide?
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide has a molecular weight of 465.53 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide is sourced from PubChem (CID 4298735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).