2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide

C26H24N4O2S — CID 1213138

IUPAC2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C26H24N4O2S/c1-17-9-5-8-14-22(17)30-25(32)20-15-18-10-6-7-13-21(18)28-24(20)29-26(30)33-16-23(31)27-19-11-3-2-4-12-19/h2-5,8-9,11-12,14-15H,6-7,10,13,16H2,1H3,(H,27,31)
InChIKeySQPYSPAOTDVCMX-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.70
Rot. Bonds5

About 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide

2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1213138) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID1213138
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C26H24N4O2S/c1-17-9-5-8-14-22(17)30-25(32)20-15-18-10-6-7-13-21(18)28-24(20)29-26(30)33-16-23(31)27-19-11-3-2-4-12-19/h2-5,8-9,11-12,14-15H,6-7,10,13,16H2,1H3,(H,27,31)
InChIKeySQPYSPAOTDVCMX-UHFFFAOYSA-N
XLogP4.70
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-Methylsulfanyl-3-o-tolyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinolin-4-one
CID 929434
N-(4-acetylphenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 1996177
3-Amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylthio]-3h-quinazolin-4-one
CID 23155860
3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 5418960
2-[(4-oxo-3-phenyl-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-N-phenylacetamide
CID 1949422
N-Naphthalen-1-yl-2-(4-oxo-3-phenyl-3,4,6,7,8,9-hexahydro-pyrimido[4,5-b]quinolin-2-ylsulfanyl)-acetamide
CID 1989175
N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 2012194
2-(4-Oxo-3-phenyl-3,4,6,7,8,9-hexahydro-pyrimido[4,5-b]quinolin-2-ylsulfanyl)-N-m-tolyl-acetamide
CID 3493227
N-(4-Acetylphenyl)-2-{4-oxo-3H,4H,6H,7H,8H,9H-pyrimido[4,5-B]quinolin-3-YL}butanamide
CID 16029364
1-(3,4-Dimethylphenyl)-2-[(4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio]ethanone
CID 135423599
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-1H-pyrido[2,3-d]pyrimidin-4-one
CID 135433270
2-((4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio)-N-phenylacetamide
CID 135450655

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide (CID 1213138) is 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide is Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is SQPYSPAOTDVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-17-9-5-8-14-22(17)30-25(32)20-15-18-10-6-7-13-21(18)28-24(20)29-26(30)33-16-23(31)27-19-11-3-2-4-12-19/h2-5,8-9,11-12,14-15H,6-7,10,13,16H2,1H3,(H,27,31).
What are the key properties of 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide?
2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 456.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1213138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).