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

C24H23N3O4S — CID 136718201

IUPACmethyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H23N3O4S/c1-14-18(23(29)31-3)19(16-9-11-17(30-2)12-10-16)20-21(25-14)26-24(27-22(20)28)32-13-15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3,(H2,25,26,27,28)/t19-/m0/s1
InChIKeyXZTUEQUWJPDGAG-IBGZPJMESA-N
MW449.53 g/mol
LogP4.08
Rot. Bonds6

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

methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 136718201) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID136718201
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Namemethyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H23N3O4S/c1-14-18(23(29)31-3)19(16-9-11-17(30-2)12-10-16)20-21(25-14)26-24(27-22(20)28)32-13-15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3,(H2,25,26,27,28)/t19-/m0/s1
InChIKeyXZTUEQUWJPDGAG-IBGZPJMESA-N
XLogP4.08
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135408908
methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460892
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(4-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135823222
methyl 5-(4-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135449648
methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136886818
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
methyl 7-methyl-5-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135473718
ethyl 2-ethylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135468720
propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135449758
methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135816895
methyl 2-ethylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135594271
methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460173

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 136718201) is methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XZTUEQUWJPDGAG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-14-18(23(29)31-3)19(16-9-11-17(30-2)12-10-16)20-21(25-14)26-24(27-22(20)28)32-13-15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3,(H2,25,26,27,28)/t19-/m0/s1.
What are the key properties of methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 136718201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).