3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide

C20H20ClNO3S — CID 26587111

IUPAC3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2sc3ccccc3c2Cl)cc1OC
InChIInChI=1S/C20H20ClNO3S/c1-22(11-10-13-8-9-15(24-2)16(12-13)25-3)20(23)19-18(21)14-6-4-5-7-17(14)26-19/h4-9,12H,10-11H2,1-3H3
InChIKeyXTFGFMDIQLXAJW-UHFFFAOYSA-N
MW389.90 g/mol
LogP4.89
Rot. Bonds6

About 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 26587111) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID26587111
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2sc3ccccc3c2Cl)cc1OC
InChIInChI=1S/C20H20ClNO3S/c1-22(11-10-13-8-9-15(24-2)16(12-13)25-3)20(23)19-18(21)14-6-4-5-7-17(14)26-19/h4-9,12H,10-11H2,1-3H3
InChIKeyXTFGFMDIQLXAJW-UHFFFAOYSA-N
XLogP4.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 60537223
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 18273848
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 9085023
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1H-indazole-3-carboxamide
CID 26826397
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 8001354
3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44931384
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 34764036
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide
CID 111241599
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylquinoline-4-carboxamide
CID 26826456
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 26587111) is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide is COc1ccc(CCN(C)C(=O)c2sc3ccccc3c2Cl)cc1OC.
What is the InChIKey of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XTFGFMDIQLXAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-22(11-10-13-8-9-15(24-2)16(12-13)25-3)20(23)19-18(21)14-6-4-5-7-17(14)26-19/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 389.90 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 26587111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).