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

C20H25N3O3S2 — CID 135657984

IUPACpropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)c2c(nc(SCC(C)C)[nH]c2=O)N1
InChIInChI=1S/C20H25N3O3S2/c1-10(2)9-28-20-22-17-16(18(24)23-20)15(13-7-6-8-27-13)14(12(5)21-17)19(25)26-11(3)4/h6-8,10-11,15H,9H2,1-5H3,(H2,21,22,23,24)
InChIKeySJYMPLLSFJKPIH-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.36
Rot. Bonds6

About 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

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 (PubChem CID 135657984) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135657984
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Namepropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)c2c(nc(SCC(C)C)[nH]c2=O)N1
InChIInChI=1S/C20H25N3O3S2/c1-10(2)9-28-20-22-17-16(18(24)23-20)15(13-7-6-8-27-13)14(12(5)21-17)19(25)26-11(3)4/h6-8,10-11,15H,9H2,1-5H3,(H2,21,22,23,24)
InChIKeySJYMPLLSFJKPIH-UHFFFAOYSA-N
XLogP4.36
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135517189
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
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 (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)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815919
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755828
propan-2-yl 2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135488636
methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755878
propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135505889
propan-2-yl (5S)-2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135708374

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)OC(C)C)C(c2cccs2)c2c(nc(SCC(C)C)[nH]c2=O)N1.
What is the InChIKey of 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?
The InChIKey is SJYMPLLSFJKPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-10(2)9-28-20-22-17-16(18(24)23-20)15(13-7-6-8-27-13)14(12(5)21-17)19(25)26-11(3)4/h6-8,10-11,15H,9H2,1-5H3,(H2,21,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 419.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 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)-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135657984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).