N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C17H15N3O4S — CID 3244742

IUPACN-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1cnc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(C)c2c1=O
InChIInChI=1S/C17H15N3O4S/c1-3-20-7-18-16-13(17(20)22)9(2)14(25-16)15(21)19-10-4-5-11-12(6-10)24-8-23-11/h4-7H,3,8H2,1-2H3,(H,19,21)
InChIKeyOZWVGXILNZHMJF-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.77
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3244742) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3244742
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1cnc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(C)c2c1=O
InChIInChI=1S/C17H15N3O4S/c1-3-20-7-18-16-13(17(20)22)9(2)14(25-16)15(21)19-10-4-5-11-12(6-10)24-8-23-11/h4-7H,3,8H2,1-2H3,(H,19,21)
InChIKeyOZWVGXILNZHMJF-UHFFFAOYSA-N
XLogP2.77
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 3244742) is N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCn1cnc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(C)c2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OZWVGXILNZHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-3-20-7-18-16-13(17(20)22)9(2)14(25-16)15(21)19-10-4-5-11-12(6-10)24-8-23-11/h4-7H,3,8H2,1-2H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3244742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).