N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide

C18H14N2O3S — CID 112989143

IUPACN-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc3c(c2)OCO3)cc1)c1cccs1
InChIInChI=1S/C18H14N2O3S/c21-18(17-2-1-9-24-17)20-13-5-3-12(4-6-13)19-14-7-8-15-16(10-14)23-11-22-15/h1-10,19H,11H2,(H,20,21)
InChIKeyNLFWSFAKPAOIGS-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.47
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide

N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide (PubChem CID 112989143) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
PubChem CID112989143
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc3c(c2)OCO3)cc1)c1cccs1
InChIInChI=1S/C18H14N2O3S/c21-18(17-2-1-9-24-17)20-13-5-3-12(4-6-13)19-14-7-8-15-16(10-14)23-11-22-15/h1-10,19H,11H2,(H,20,21)
InChIKeyNLFWSFAKPAOIGS-UHFFFAOYSA-N
XLogP4.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27863807
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9453653
N-[4-(3-methylanilino)phenyl]thiophene-2-carboxamide
CID 112985944
3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 765323
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide
CID 34531738
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090051
N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19299729
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
CID 43414348

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide (CID 112989143) is N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(Nc2ccc3c(c2)OCO3)cc1)c1cccs1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is NLFWSFAKPAOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-18(17-2-1-9-24-17)20-13-5-3-12(4-6-13)19-14-7-8-15-16(10-14)23-11-22-15/h1-10,19H,11H2,(H,20,21).
What are the key properties of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide?
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 112989143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).