N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide

C13H11NO3S2 — CID 107028822

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(S)cs1
InChIInChI=1S/C13H11NO3S2/c15-13(12-4-9(18)6-19-12)14-5-8-1-2-10-11(3-8)17-7-16-10/h1-4,6,18H,5,7H2,(H,14,15)
InChIKeyMDVXSXQMVPGAEL-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.70
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide (PubChem CID 107028822) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide
PubChem CID107028822
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(S)cs1
InChIInChI=1S/C13H11NO3S2/c15-13(12-4-9(18)6-19-12)14-5-8-1-2-10-11(3-8)17-7-16-10/h1-4,6,18H,5,7H2,(H,14,15)
InChIKeyMDVXSXQMVPGAEL-UHFFFAOYSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810328
4-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 107028783
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
CID 9035628
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide (CID 107028822) is N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(S)cs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide?
The InChIKey is MDVXSXQMVPGAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S2/c15-13(12-4-9(18)6-19-12)14-5-8-1-2-10-11(3-8)17-7-16-10/h1-4,6,18H,5,7H2,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide has a molecular weight of 293.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 107028822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).