ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C25H24ClN3O3S — CID 135538966

IUPACethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2C1c1ccc(C)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-4-32-24(31)19-15(3)27-22-21(20(19)16-11-9-14(2)10-12-16)23(30)29-25(28-22)33-13-17-7-5-6-8-18(17)26/h5-12,20H,4,13H2,1-3H3,(H2,27,28,29,30)
InChIKeyDPGGSLQDBNJRHT-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.42
Rot. Bonds6

About ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135538966) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135538966
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Nameethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2C1c1ccc(C)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-4-32-24(31)19-15(3)27-22-21(20(19)16-11-9-14(2)10-12-16)23(30)29-25(28-22)33-13-17-7-5-6-8-18(17)26/h5-12,20H,4,13H2,1-3H3,(H2,27,28,29,30)
InChIKeyDPGGSLQDBNJRHT-UHFFFAOYSA-N
XLogP5.42
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755828
ethyl 2-ethylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510840
ethyl (5S)-2-butylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815888
ethyl 2-butylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135703451
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135538211
ethyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510475
ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829616
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135839000
ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135723422
ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135495420
ethyl (5R)-2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829617
ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135658005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135538966) is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2C1c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DPGGSLQDBNJRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-4-32-24(31)19-15(3)27-22-21(20(19)16-11-9-14(2)10-12-16)23(30)29-25(28-22)33-13-17-7-5-6-8-18(17)26/h5-12,20H,4,13H2,1-3H3,(H2,27,28,29,30).
What are the key properties of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 482.01 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135538966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).