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

C18H18FN3O3S — CID 135460173

IUPACmethyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C18H18FN3O3S/c1-4-26-18-21-15-14(16(23)22-18)13(10-5-7-11(19)8-6-10)12(9(2)20-15)17(24)25-3/h5-8,13H,4H2,1-3H3,(H2,20,21,22,23)
InChIKeyAKFQWIUBRSYWGK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.03
Rot. Bonds4

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

methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135460173) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135460173
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Namemethyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C18H18FN3O3S/c1-4-26-18-21-15-14(16(23)22-18)13(10-5-7-11(19)8-6-10)12(9(2)20-15)17(24)25-3/h5-8,13H,4H2,1-3H3,(H2,20,21,22,23)
InChIKeyAKFQWIUBRSYWGK-UHFFFAOYSA-N
XLogP3.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (5R)-2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829617
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-7-methyl-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135412548
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(4-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135823222
ethyl 2-ethylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135468720
ethyl 2-ethylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510840
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-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135447881
methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135705974
methyl 5-(4-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135449648
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(3-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135551297
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135517189

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135460173) is methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)C(C(=O)OC)=C(C)N2.
What is the InChIKey of methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AKFQWIUBRSYWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-4-26-18-21-15-14(16(23)22-18)13(10-5-7-11(19)8-6-10)12(9(2)20-15)17(24)25-3/h5-8,13H,4H2,1-3H3,(H2,20,21,22,23).
What are the key properties of methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135460173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).