N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide

C17H16N4O3S — CID 119102277

IUPACN-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)c1
InChIInChI=1S/C17H16N4O3S/c1-25-12-5-2-4-11(10-12)15(22)19-8-9-21-16(23)13-6-3-7-18-14(13)20-17(21)24/h2-7,10H,8-9H2,1H3,(H,19,22)(H,18,20,24)
InChIKeyUNXCSIMBJTUGJU-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.24
Rot. Bonds5

About N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide

N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide (PubChem CID 119102277) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide
PubChem CID119102277
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)c1
InChIInChI=1S/C17H16N4O3S/c1-25-12-5-2-4-11(10-12)15(22)19-8-9-21-16(23)13-6-3-7-18-14(13)20-17(21)24/h2-7,10H,8-9H2,1H3,(H,19,22)(H,18,20,24)
InChIKeyUNXCSIMBJTUGJU-UHFFFAOYSA-N
XLogP1.24
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate
CID 91818452
N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-2-pyrrol-1-ylacetamide
CID 91818482
ethyl 3-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoylamino]propanoate
CID 121180730
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]acetamide
CID 91818477
2-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]acetamide
CID 91818484
N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 119102270
2-(1,3-benzodioxol-5-yloxy)-N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]propanamide
CID 91818501
N-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-methylsulfanylbenzamide
CID 121022615
N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide
CID 67490104
3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879786
3-methoxy-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 110400726
N-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-3-methoxybenzamide
CID 53019777

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide?
The IUPAC name of N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide (CID 119102277) is N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide?
The canonical SMILES for N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide is CSc1cccc(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)c1.
What is the InChIKey of N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide?
The InChIKey is UNXCSIMBJTUGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-25-12-5-2-4-11(10-12)15(22)19-8-9-21-16(23)13-6-3-7-18-14(13)20-17(21)24/h2-7,10H,8-9H2,1H3,(H,19,22)(H,18,20,24).
What are the key properties of N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide?
N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide has a molecular weight of 356.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide is sourced from PubChem (CID 119102277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).