methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate

C17H16ClN3O3S — CID 166958031

IUPACmethyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1ccc(Cl)c(C2=Cc3cnc(SC)nc3N(C)C2O)c1
InChIInChI=1S/C17H16ClN3O3S/c1-21-14-10(8-19-17(20-14)25-3)7-12(15(21)22)11-6-9(16(23)24-2)4-5-13(11)18/h4-8,15,22H,1-3H3
InChIKeySWBLSFPBBRHUQO-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.95
Rot. Bonds3

About methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate

methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate (PubChem CID 166958031) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate
PubChem CID166958031
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Namemethyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1ccc(Cl)c(C2=Cc3cnc(SC)nc3N(C)C2O)c1
InChIInChI=1S/C17H16ClN3O3S/c1-21-14-10(8-19-17(20-14)25-3)7-12(15(21)22)11-6-9(16(23)24-2)4-5-13(11)18/h4-8,15,22H,1-3H3
InChIKeySWBLSFPBBRHUQO-UHFFFAOYSA-N
XLogP2.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate with MolForge

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Related Compounds

methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
CID 18858809
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
methyl 5-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 22386205
methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate
CID 109241274
4-chloro-N-(2-methylsulfanylpyrimidin-5-yl)-3-(4-phenylphenyl)benzamide
CID 11690553
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79409987
methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate
CID 110861825
methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate
CID 154930801
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 166958300

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate?
The IUPAC name of methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate (CID 166958031) is methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate is COC(=O)c1ccc(Cl)c(C2=Cc3cnc(SC)nc3N(C)C2O)c1.
What is the InChIKey of methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate?
The InChIKey is SWBLSFPBBRHUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-21-14-10(8-19-17(20-14)25-3)7-12(15(21)22)11-6-9(16(23)24-2)4-5-13(11)18/h4-8,15,22H,1-3H3.
What are the key properties of methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate?
methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate has a molecular weight of 377.85 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(7-hydroxy-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 166958031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).