2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide

C22H23N3O3S — CID 43044266

IUPAC2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1nc(C)c2c(C)c(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)sc2n1
InChIInChI=1S/C22H23N3O3S/c1-4-17-23-13(3)18-12(2)19(29-21(18)25-17)20(26)24-14-7-8-15-16(11-14)28-22(27-15)9-5-6-10-22/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyCBYUCMCWCMNAME-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.16
Rot. Bonds3

About 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide

2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 43044266) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID43044266
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1nc(C)c2c(C)c(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)sc2n1
InChIInChI=1S/C22H23N3O3S/c1-4-17-23-13(3)18-12(2)19(29-21(18)25-17)20(26)24-14-7-8-15-16(11-14)28-22(27-15)9-5-6-10-22/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyCBYUCMCWCMNAME-UHFFFAOYSA-N
XLogP5.16
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(dimethylamino)-3-pyridinyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 18157752
N-(3,4-difluorophenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33475880
2,4-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1,3-thiazole-5-carboxamide
CID 86913347
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
CID 9438065
4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide
CID 17412093
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46399876
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
2-ethyl-4,5-dimethyl-N-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51116235
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
CID 29365310
N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 18228324
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide (CID 43044266) is 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide is CCc1nc(C)c2c(C)c(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)sc2n1.
What is the InChIKey of 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CBYUCMCWCMNAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-17-23-13(3)18-12(2)19(29-21(18)25-17)20(26)24-14-7-8-15-16(11-14)28-22(27-15)9-5-6-10-22/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,26).
What are the key properties of 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide?
2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 43044266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).