N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide

C17H12ClNO4S — CID 50846057

IUPACN-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2cc(Cl)ccc12
InChIInChI=1S/C17H12ClNO4S/c1-21-15-11-4-2-9(18)6-14(11)24-16(15)17(20)19-10-3-5-12-13(7-10)23-8-22-12/h2-7H,8H2,1H3,(H,19,20)
InChIKeyCTYWVOGUGOVEOB-UHFFFAOYSA-N
MW361.81 g/mol
LogP4.54
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide

N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 50846057) has the molecular formula C17H12ClNO4S and a molecular weight of 361.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide
PubChem CID50846057
Molecular FormulaC17H12ClNO4S
Molecular Weight361.81 g/mol
Exact Mass361.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2cc(Cl)ccc12
InChIInChI=1S/C17H12ClNO4S/c1-21-15-11-4-2-9(18)6-14(11)24-16(15)17(20)19-10-3-5-12-13(7-10)23-8-22-12/h2-7H,8H2,1H3,(H,19,20)
InChIKeyCTYWVOGUGOVEOB-UHFFFAOYSA-N
XLogP4.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-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 N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide (CID 50846057) is N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide is COc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2cc(Cl)ccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is CTYWVOGUGOVEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4S/c1-21-15-11-4-2-9(18)6-14(11)24-16(15)17(20)19-10-3-5-12-13(7-10)23-8-22-12/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 361.81 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50846057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).