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

C19H20ClN3O3S — CID 136829616

IUPACethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCC)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O3S/c1-4-26-18(25)13-10(3)21-16-15(17(24)23-19(22-16)27-5-2)14(13)11-6-8-12(20)9-7-11/h6-9,14H,4-5H2,1-3H3,(H2,21,22,23,24)/t14-/m0/s1
InChIKeyTUKBLUVIIJARHQ-AWEZNQCLSA-N
MW405.91 g/mol
LogP3.93
Rot. Bonds5

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

ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 136829616) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID136829616
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Nameethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCC)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O3S/c1-4-26-18(25)13-10(3)21-16-15(17(24)23-19(22-16)27-5-2)14(13)11-6-8-12(20)9-7-11/h6-9,14H,4-5H2,1-3H3,(H2,21,22,23,24)/t14-/m0/s1
InChIKeyTUKBLUVIIJARHQ-AWEZNQCLSA-N
XLogP3.93
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 136829616) is ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCC)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TUKBLUVIIJARHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-4-26-18(25)13-10(3)21-16-15(17(24)23-19(22-16)27-5-2)14(13)11-6-8-12(20)9-7-11/h6-9,14H,4-5H2,1-3H3,(H2,21,22,23,24)/t14-/m0/s1.
What are the key properties of ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 405.91 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 136829616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).