methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C17H16N2O3S — CID 725286

IUPACmethyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S/c1-10-4-6-12(7-5-10)8-19-9-18-15-13(16(19)20)11(2)14(23-15)17(21)22-3/h4-7,9H,8H2,1-3H3
InChIKeyCXZDLQBTUJQGRW-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.91
Rot. Bonds3

About methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 725286) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID725286
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S/c1-10-4-6-12(7-5-10)8-19-9-18-15-13(16(19)20)11(2)14(23-15)17(21)22-3/h4-7,9H,8H2,1-3H3
InChIKeyCXZDLQBTUJQGRW-UHFFFAOYSA-N
XLogP2.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 725286) is methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CXZDLQBTUJQGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-4-6-12(7-5-10)8-19-9-18-15-13(16(19)20)11(2)14(23-15)17(21)22-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 725286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).