4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide

C19H14ClN3O4S — CID 4660334

IUPAC4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide
SMILESNC(=O)c1c(Nc2ccc3c(c2)OCO3)sc(C(=O)c2ccc(Cl)cc2)c1N
InChIInChI=1S/C19H14ClN3O4S/c20-10-3-1-9(2-4-10)16(24)17-15(21)14(18(22)25)19(28-17)23-11-5-6-12-13(7-11)27-8-26-12/h1-7,23H,8,21H2,(H2,22,25)
InChIKeyAKPYMUPSBJQVJN-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.79
Rot. Bonds5

About 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide

4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide (PubChem CID 4660334) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide
PubChem CID4660334
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide
SMILESNC(=O)c1c(Nc2ccc3c(c2)OCO3)sc(C(=O)c2ccc(Cl)cc2)c1N
InChIInChI=1S/C19H14ClN3O4S/c20-10-3-1-9(2-4-10)16(24)17-15(21)14(18(22)25)19(28-17)23-11-5-6-12-13(7-11)27-8-26-12/h1-7,23H,8,21H2,(H2,22,25)
InChIKeyAKPYMUPSBJQVJN-UHFFFAOYSA-N
XLogP3.79
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide?
The IUPAC name of 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide (CID 4660334) is 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide is NC(=O)c1c(Nc2ccc3c(c2)OCO3)sc(C(=O)c2ccc(Cl)cc2)c1N.
What is the InChIKey of 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide?
The InChIKey is AKPYMUPSBJQVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c20-10-3-1-9(2-4-10)16(24)17-15(21)14(18(22)25)19(28-17)23-11-5-6-12-13(7-11)27-8-26-12/h1-7,23H,8,21H2,(H2,22,25).
What are the key properties of 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide?
4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide has a molecular weight of 415.86 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide is sourced from PubChem (CID 4660334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).