N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide

C18H14ClNO3S — CID 51323831

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2ccccc2c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14ClNO3S/c1-10(11-6-7-13-14(8-11)23-9-22-13)20-18(21)17-16(19)12-4-2-3-5-15(12)24-17/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyVLUMVXOMJVLLMT-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.77
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 51323831) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID51323831
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2ccccc2c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14ClNO3S/c1-10(11-6-7-13-14(8-11)23-9-22-13)20-18(21)17-16(19)12-4-2-3-5-15(12)24-17/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyVLUMVXOMJVLLMT-UHFFFAOYSA-N
XLogP4.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 18143521
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide
CID 24610243
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 843900
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide
CID 7007633
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chlorofuran-3-carboxamide
CID 106685734
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 43877739

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 51323831) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide is CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is VLUMVXOMJVLLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-10(11-6-7-13-14(8-11)23-9-22-13)20-18(21)17-16(19)12-4-2-3-5-15(12)24-17/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 359.83 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51323831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).