1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one

C14H16ClNOS — CID 134122465

IUPAC1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one
SMILESCc1c(C(=O)CCN(C)C)sc2cccc(Cl)c12
InChIInChI=1S/C14H16ClNOS/c1-9-13-10(15)5-4-6-12(13)18-14(9)11(17)7-8-16(2)3/h4-6H,7-8H2,1-3H3
InChIKeyFZJOLQNGIGSWQU-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.00
Rot. Bonds4

About 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one

1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one (PubChem CID 134122465) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one
PubChem CID134122465
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one
SMILESCc1c(C(=O)CCN(C)C)sc2cccc(Cl)c12
InChIInChI=1S/C14H16ClNOS/c1-9-13-10(15)5-4-6-12(13)18-14(9)11(17)7-8-16(2)3/h4-6H,7-8H2,1-3H3
InChIKeyFZJOLQNGIGSWQU-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_thiophene(3)', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 39854884
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947
3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 82950351
3-amino-4-chloro-1-benzothiophene-2-carboxylic acid
CID 84791715
methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate
CID 51112265
N-(2-chlorophenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 8776857
4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid
CID 91882104
4-chloro-2-methyl-1-benzothiophen-3-ol
CID 130793528
3,4-dichloro-N-(2,4-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 987829
N-(3-amino-4-methylpentyl)-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119660562
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
CID 115345698

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one (CID 134122465) is 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one is Cc1c(C(=O)CCN(C)C)sc2cccc(Cl)c12.
What is the InChIKey of 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one?
The InChIKey is FZJOLQNGIGSWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c1-9-13-10(15)5-4-6-12(13)18-14(9)11(17)7-8-16(2)3/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one?
1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one has a molecular weight of 281.81 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 134122465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).