3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide

C20H21ClN2OS — CID 43843657

IUPAC3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCC(c3ccccc3)N(C)C)sc2c1
InChIInChI=1S/C20H21ClN2OS/c1-13-9-10-15-17(11-13)25-19(18(15)21)20(24)22-12-16(23(2)3)14-7-5-4-6-8-14/h4-11,16H,12H2,1-3H3,(H,22,24)
InChIKeyOTSWLDOTQNERAH-UHFFFAOYSA-N
MW372.92 g/mol
LogP4.90
Rot. Bonds5

About 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 43843657) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID43843657
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC Name3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCC(c3ccccc3)N(C)C)sc2c1
InChIInChI=1S/C20H21ClN2OS/c1-13-9-10-15-17(11-13)25-19(18(15)21)20(24)22-12-16(23(2)3)14-7-5-4-6-8-14/h4-11,16H,12H2,1-3H3,(H,22,24)
InChIKeyOTSWLDOTQNERAH-UHFFFAOYSA-N
XLogP4.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-7-Chloro-N-(quinuclidin-3-yl)benzo(b)thiophene-2-carboxamide
CID 46196517
3-chloro-N-cyclopropyl-6-methyl-1-benzothiophene-2-carboxamide
CID 903260
N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
3-chloro-N-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 2329285
N-(2-amino-2-oxoethyl)-3-chloro-6-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 2464066
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
N-hydroxy-6-((2-phenylacetamido)methyl)benzo[b]thiophene-2-carboxamide
CID 11772176
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
(S)-(3-chlorobenzo[b]thiophen-2-yl)(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl)methanone
CID 44411921
[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide
CID 56925104

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 43843657) is 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NCC(c3ccccc3)N(C)C)sc2c1.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is OTSWLDOTQNERAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c1-13-9-10-15-17(11-13)25-19(18(15)21)20(24)22-12-16(23(2)3)14-7-5-4-6-8-14/h4-11,16H,12H2,1-3H3,(H,22,24).
What are the key properties of 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 372.92 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43843657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).