propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H27N3O3S2 — CID 137248641

IUPACpropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=Nc2nc(SCC(C)C)[nH]c(=O)c2C(c2sccc2C)C1C(=O)OC(C)C
InChIInChI=1S/C21H27N3O3S2/c1-10(2)9-29-21-23-18-16(19(25)24-21)15(17-12(5)7-8-28-17)14(13(6)22-18)20(26)27-11(3)4/h7-8,10-11,14-15H,9H2,1-6H3,(H,23,24,25)
InChIKeyOZUFWTFKOREKBZ-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.69
Rot. Bonds6

About propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 137248641) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID137248641
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Namepropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=Nc2nc(SCC(C)C)[nH]c(=O)c2C(c2sccc2C)C1C(=O)OC(C)C
InChIInChI=1S/C21H27N3O3S2/c1-10(2)9-29-21-23-18-16(19(25)24-21)15(17-12(5)7-8-28-17)14(13(6)22-18)20(26)27-11(3)4/h7-8,10-11,14-15H,9H2,1-6H3,(H,23,24,25)
InChIKeyOZUFWTFKOREKBZ-UHFFFAOYSA-N
XLogP4.69
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657990
methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 137248450
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657984
7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135703457
methyl (5R)-7-methyl-5-(3-methylthiophen-2-yl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135811631
methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135816886
prop-2-enyl (5R)-7-methyl-5-(3-methylthiophen-2-yl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135811641
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657957
propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135935447
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993
propan-2-yl (4R)-2,7,7-trimethyl-4-naphthalen-1-yl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6968622
propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805600

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 137248641) is propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=Nc2nc(SCC(C)C)[nH]c(=O)c2C(c2sccc2C)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OZUFWTFKOREKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-10(2)9-29-21-23-18-16(19(25)24-21)15(17-12(5)7-8-28-17)14(13(6)22-18)20(26)27-11(3)4/h7-8,10-11,14-15H,9H2,1-6H3,(H,23,24,25).
What are the key properties of propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 433.60 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137248641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).