3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide

C21H19NO3S — CID 9438065

IUPAC3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)sc2ccccc12
InChIInChI=1S/C21H19NO3S/c1-13-15-6-2-3-7-18(15)26-19(13)20(23)22-14-8-9-16-17(12-14)25-21(24-16)10-4-5-11-21/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,22,23)
InChIKeyMSJXQLOEGBWQIE-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.50
Rot. Bonds2

About 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide

3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide (PubChem CID 9438065) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
PubChem CID9438065
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)sc2ccccc12
InChIInChI=1S/C21H19NO3S/c1-13-15-6-2-3-7-18(15)26-19(13)20(23)22-14-8-9-16-17(12-14)25-21(24-16)10-4-5-11-21/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,22,23)
InChIKeyMSJXQLOEGBWQIE-UHFFFAOYSA-N
XLogP5.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1,3-thiazole-5-carboxamide
CID 86913347
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
CID 29365310
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173901
2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 43044266
N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 33154115
2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757516
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 51278880
4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide
CID 17412093
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
N-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 155400941
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-indole-2-carboxamide
CID 42280319

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide (CID 9438065) is 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)sc2ccccc12.
What is the InChIKey of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide?
The InChIKey is MSJXQLOEGBWQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-13-15-6-2-3-7-18(15)26-19(13)20(23)22-14-8-9-16-17(12-14)25-21(24-16)10-4-5-11-21/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,22,23).
What are the key properties of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide?
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide has a molecular weight of 365.45 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9438065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).