ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate

C18H18N2O3S — CID 741169

IUPACethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(C)nc12
InChIInChI=1S/C18H18N2O3S/c1-4-23-18(22)16-15-14(11(2)24-16)17(21)20(12(3)19-15)10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKeySSSSSRHTQJUDRO-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate

ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 741169) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID741169
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(C)nc12
InChIInChI=1S/C18H18N2O3S/c1-4-23-18(22)16-15-14(11(2)24-16)17(21)20(12(3)19-15)10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKeySSSSSRHTQJUDRO-UHFFFAOYSA-N
XLogP3.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate (CID 741169) is ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(C)nc12.
What is the InChIKey of ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is SSSSSRHTQJUDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-4-23-18(22)16-15-14(11(2)24-16)17(21)20(12(3)19-15)10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 741169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).