ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C17H16N2O3S — CID 731478

IUPACethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S/c1-3-22-17(21)14-11(2)13-15(23-14)18-10-19(16(13)20)9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyXXIWPSZNAXBVSV-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.99
Rot. Bonds4

About ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 731478) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID731478
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S/c1-3-22-17(21)14-11(2)13-15(23-14)18-10-19(16(13)20)9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyXXIWPSZNAXBVSV-UHFFFAOYSA-N
XLogP2.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 731478) is ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XXIWPSZNAXBVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-22-17(21)14-11(2)13-15(23-14)18-10-19(16(13)20)9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 731478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).