7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one

C20H25N3O2S2 — CID 135703457

IUPAC7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC1=C(C(=O)C(C)C)C(c2cccs2)c2c(nc(SCC(C)C)[nH]c2=O)N1
InChIInChI=1S/C20H25N3O2S2/c1-10(2)9-27-20-22-18-16(19(25)23-20)15(13-7-6-8-26-13)14(12(5)21-18)17(24)11(3)4/h6-8,10-11,15H,9H2,1-5H3,(H2,21,22,23,25)
InChIKeyDHGMPDNDPXKGGQ-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.64
Rot. Bonds6

About 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one

7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135703457) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135703457
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC1=C(C(=O)C(C)C)C(c2cccs2)c2c(nc(SCC(C)C)[nH]c2=O)N1
InChIInChI=1S/C20H25N3O2S2/c1-10(2)9-27-20-22-18-16(19(25)23-20)15(13-7-6-8-26-13)14(12(5)21-18)17(24)11(3)4/h6-8,10-11,15H,9H2,1-5H3,(H2,21,22,23,25)
InChIKeyDHGMPDNDPXKGGQ-UHFFFAOYSA-N
XLogP4.64
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one is CC1=C(C(=O)C(C)C)C(c2cccs2)c2c(nc(SCC(C)C)[nH]c2=O)N1.
What is the InChIKey of 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is DHGMPDNDPXKGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-10(2)9-27-20-22-18-16(19(25)23-20)15(13-7-6-8-26-13)14(12(5)21-18)17(24)11(3)4/h6-8,10-11,15H,9H2,1-5H3,(H2,21,22,23,25).
What are the key properties of 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one?
7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 403.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135703457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).