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

C18H17N3O3S — CID 135401297

IUPACethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C18H17N3O3S/c1-4-24-17(23)12-9-13(11-7-5-10(2)6-8-11)19-15-14(12)16(22)21-18(20-15)25-3/h5-9H,4H2,1-3H3,(H,19,20,21,22)
InChIKeyRRYWVMDJPIAOJK-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.19
Rot. Bonds4

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

ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 135401297) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID135401297
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C18H17N3O3S/c1-4-24-17(23)12-9-13(11-7-5-10(2)6-8-11)19-15-14(12)16(22)21-18(20-15)25-3/h5-9H,4H2,1-3H3,(H,19,20,21,22)
InChIKeyRRYWVMDJPIAOJK-UHFFFAOYSA-N
XLogP3.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7,7-Dimethyl-2-methylsulfanyl-3-o-tolyl-3,5,7,8-tetrahydro-6-oxa-1,3,9-triaza-anthracen-4-one
CID 1894962
Ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2473907
Methyl 1-cyclopropyl-7-methyl-4-oxo-2-{[(2,4,6-trimethylphenyl)methyl]sulfanyl}-1H,4H-pyrido[2,3-D]pyrimidine-5-carboxylate
CID 16030213
Methyl 7-cyclopropyl-1-ethyl-2-((2-fluorobenzyl)thio)-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidine-5-carboxylate
CID 16030235
ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135399353
methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-1H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135460680
ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135469393
methyl 7-(2-fluoranyl-4-methoxy-phenyl)-2-methylsulfanyl-4-oxidanylidene-1H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135788252
7,7-Dimethyl-2-methylsulfanyl-3-m-tolyl-3,5,7,8-tetrahydro-6-oxa-1,3,9-triaza-anthracen-4-one
CID 1419886
7,7-Dimethyl-2-methylsulfanyl-3-p-tolyl-3,5,7,8-tetrahydro-6-oxa-1,3,9-triaza-anthracen-4-one
CID 1880289
Methyl 1-cyclopropyl-7-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4-oxo-1H,4H-pyrido[2,3-D]pyrimidine-5-carboxylate
CID 16030205
Methyl 1-cyclopropyl-2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-7-methyl-4-oxo-1H,4H-pyrido[2,3-D]pyrimidine-5-carboxylate
CID 16030209

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (CID 135401297) is ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)nc2nc(SC)[nH]c(=O)c12.
What is the InChIKey of ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is RRYWVMDJPIAOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-4-24-17(23)12-9-13(11-7-5-10(2)6-8-11)19-15-14(12)16(22)21-18(20-15)25-3/h5-9H,4H2,1-3H3,(H,19,20,21,22).
What are the key properties of ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-methylphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 135401297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).