2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide

C18H15N5O3S — CID 3207512

IUPAC2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)c(C#N)cc2c1
InChIInChI=1S/C18H15N5O3S/c1-9-3-4-13-11(5-9)6-12(7-19)17(21-13)27-8-14(24)22-15-10(2)20-18(26)23-16(15)25/h3-6H,8H2,1-2H3,(H,22,24)(H2,20,23,25,26)
InChIKeySGRLZIVQTSJMEJ-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.83
Rot. Bonds4

About 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide

2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 3207512) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID3207512
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)c(C#N)cc2c1
InChIInChI=1S/C18H15N5O3S/c1-9-3-4-13-11(5-9)6-12(7-19)17(21-13)27-8-14(24)22-15-10(2)20-18(26)23-16(15)25/h3-6H,8H2,1-2H3,(H,22,24)(H2,20,23,25,26)
InChIKeySGRLZIVQTSJMEJ-UHFFFAOYSA-N
XLogP1.83
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
CID 865643
N-(3-chloro-4-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1373542
N-(5-chloro-2-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1207078
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3207500
N-butan-2-yl-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 3207501
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1105343
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-cyclohexylacetamide
CID 865629
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 865636
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1450405
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 995950
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1164444
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450389

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide (CID 3207512) is 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide is Cc1ccc2nc(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is SGRLZIVQTSJMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-9-3-4-13-11(5-9)6-12(7-19)17(21-13)27-8-14(24)22-15-10(2)20-18(26)23-16(15)25/h3-6H,8H2,1-2H3,(H,22,24)(H2,20,23,25,26).
What are the key properties of 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 381.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 3207512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).