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

C16H14N2O3S — CID 4596010

IUPAC(4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)cc1
InChIInChI=1S/C16H14N2O3S/c1-9-4-6-11(7-5-9)21-16(20)13-10(2)12-14(22-13)17-8-18(3)15(12)19/h4-8H,1-3H3
InChIKeyDKNSZCBIBYGCHE-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.83
Rot. Bonds2

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

(4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4596010) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4596010
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)cc1
InChIInChI=1S/C16H14N2O3S/c1-9-4-6-11(7-5-9)21-16(20)13-10(2)12-14(22-13)17-8-18(3)15(12)19/h4-8H,1-3H3
InChIKeyDKNSZCBIBYGCHE-UHFFFAOYSA-N
XLogP2.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4596010) is (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1ccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)cc1.
What is the InChIKey of (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DKNSZCBIBYGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9-4-6-11(7-5-9)21-16(20)13-10(2)12-14(22-13)17-8-18(3)15(12)19/h4-8H,1-3H3.
What are the key properties of (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4596010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).