3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one

C15H17NOS — CID 855037

IUPAC3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one
SMILESCc1ccc(NCCC(=O)c2cccs2)cc1C
InChIInChI=1S/C15H17NOS/c1-11-5-6-13(10-12(11)2)16-8-7-14(17)15-4-3-9-18-15/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyIPSGMVQTYVHYFL-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.05
Rot. Bonds5

About 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one

3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one (PubChem CID 855037) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one
PubChem CID855037
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one
SMILESCc1ccc(NCCC(=O)c2cccs2)cc1C
InChIInChI=1S/C15H17NOS/c1-11-5-6-13(10-12(11)2)16-8-7-14(17)15-4-3-9-18-15/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyIPSGMVQTYVHYFL-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Verosudil
CID 66906051
N-(4-methylphenyl)thiophene-2-carboxamide
CID 2292972
3-(3-Chloro-4-methylanilino)-1-(2-thienyl)-1-propanone
CID 878901
N-(2-Ethylphenyl)-2-thiophenecarboxamide
CID 765411
N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
3-[(4-Methylphenyl)amino]-1-(2-thienyl)-1-propanone
CID 877310
N-(2,3-dihydro-1H-inden-5-yl)thiophene-2-carboxamide
CID 782642
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
3-(4-Isopropylanilino)-1-(2-thienyl)-1-propanone
CID 800191
3-(4-(Dimethylamino)phenyl)-1-(2-thienyl)-2-propen-1-one
CID 5709353

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one (CID 855037) is 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one is Cc1ccc(NCCC(=O)c2cccs2)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one?
The InChIKey is IPSGMVQTYVHYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11-5-6-13(10-12(11)2)16-8-7-14(17)15-4-3-9-18-15/h3-6,9-10,16H,7-8H2,1-2H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one?
3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one has a molecular weight of 259.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 855037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).