N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C20H20N4O2S — CID 38836226

IUPACN-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ncccc2c1=O
InChIInChI=1S/C20H20N4O2S/c1-4-10-24-19(26)16-6-5-9-21-18(16)23-20(24)27-12-17(25)22-15-8-7-13(2)14(3)11-15/h4-9,11H,1,10,12H2,2-3H3,(H,22,25)
InChIKeyDRRPMVAWXLWKDD-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.33
Rot. Bonds6

About N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 38836226) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID38836226
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ncccc2c1=O
InChIInChI=1S/C20H20N4O2S/c1-4-10-24-19(26)16-6-5-9-21-18(16)23-20(24)27-12-17(25)22-15-8-7-13(2)14(3)11-15/h4-9,11H,1,10,12H2,2-3H3,(H,22,25)
InChIKeyDRRPMVAWXLWKDD-UHFFFAOYSA-N
XLogP3.33
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 38836190
2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 38835808
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259
N-[1-(3,4-dimethylphenyl)ethyl]-2-[3-(2-methylpropyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 42892344
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407347
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407348
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19726962
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3571464
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 38836226) is N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ncccc2c1=O.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is DRRPMVAWXLWKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-4-10-24-19(26)16-6-5-9-21-18(16)23-20(24)27-12-17(25)22-15-8-7-13(2)14(3)11-15/h4-9,11H,1,10,12H2,2-3H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 380.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 38836226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).