3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide

C14H14N2O3S2 — CID 16750723

IUPAC3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide
SMILESCCSc1c(-c2ccc3c(c2)OCO3)sc(C(N)=O)c1N
InChIInChI=1S/C14H14N2O3S2/c1-2-20-12-10(15)13(14(16)17)21-11(12)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6,15H2,1H3,(H2,16,17)
InChIKeySSBGUBMADSVMTO-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.94
Rot. Bonds4

About 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide

3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide (PubChem CID 16750723) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide
PubChem CID16750723
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide
SMILESCCSc1c(-c2ccc3c(c2)OCO3)sc(C(N)=O)c1N
InChIInChI=1S/C14H14N2O3S2/c1-2-20-12-10(15)13(14(16)17)21-11(12)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6,15H2,1H3,(H2,16,17)
InChIKeySSBGUBMADSVMTO-UHFFFAOYSA-N
XLogP2.94
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide (CID 16750723) is 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide is CCSc1c(-c2ccc3c(c2)OCO3)sc(C(N)=O)c1N.
What is the InChIKey of 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide?
The InChIKey is SSBGUBMADSVMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-2-20-12-10(15)13(14(16)17)21-11(12)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6,15H2,1H3,(H2,16,17).
What are the key properties of 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide?
3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide is sourced from PubChem (CID 16750723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).