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

C13H10ClNO3S — CID 1246747

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C13H10ClNO3S/c14-12-4-3-11(19-12)13(16)15-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,15,16)
InChIKeyGVIXIGMFCWFWJS-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.06
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide (PubChem CID 1246747) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide
PubChem CID1246747
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C13H10ClNO3S/c14-12-4-3-11(19-12)13(16)15-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,15,16)
InChIKeyGVIXIGMFCWFWJS-UHFFFAOYSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide (CID 1246747) is N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide?
The InChIKey is GVIXIGMFCWFWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c14-12-4-3-11(19-12)13(16)15-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide has a molecular weight of 295.75 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 1246747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).