1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone

C15H17FN2OS2 — CID 103418141

IUPAC1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(N(C)Cc2ccc(F)cc2)sc(C(C)=O)c1N
InChIInChI=1S/C15H17FN2OS2/c1-9(19)13-12(17)14(20-3)15(21-13)18(2)8-10-4-6-11(16)7-5-10/h4-7H,8,17H2,1-3H3
InChIKeyOQAZCDIDEYQUPE-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.03
Rot. Bonds5

About 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone

1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone (PubChem CID 103418141) has the molecular formula C15H17FN2OS2 and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone
PubChem CID103418141
Molecular FormulaC15H17FN2OS2
Molecular Weight324.45 g/mol
Exact Mass324.08
IUPAC Name1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(N(C)Cc2ccc(F)cc2)sc(C(C)=O)c1N
InChIInChI=1S/C15H17FN2OS2/c1-9(19)13-12(17)14(20-3)15(21-13)18(2)8-10-4-6-11(16)7-5-10/h4-7H,8,17H2,1-3H3
InChIKeyOQAZCDIDEYQUPE-UHFFFAOYSA-N
XLogP4.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-5-benzoyl-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647802
4-Amino-5-[(4-fluorophenyl)carbonyl]-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 1830773
2-Amino-5-(4-fluorobenzoyl)-4-(methylamino)thiophene-3-carbonitrile
CID 2986143
3-Dimethylamino-5-(4-fluoro-phenyl)-thiophene-2-carboxylic acid amide
CID 11499932
4-Amino-5-benzoyl-2-piperidin-1-ylthiophene-3-carbonitrile
CID 12584111
4-Amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
CID 912882
4-[2-[(4-Fluorophenyl)methyl-methylamino]ethyl]thieno[3,2-b]pyridin-7-one
CID 132381020
4-Amino-5-(4-fluorobenzoyl)-2-(methylamino)thiophene-3-carbonitrile
CID 1507592
5-Acetyl-7-[(2,6-difluorophenyl)methyl]-2,3,6-trimethylthieno[2,3-b]pyridin-4-one
CID 22961781
7-[(2,6-Difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one
CID 54398872
4-Amino-5-benzoyl-2-(dimethylamino)thiophene-3-carbonitrile
CID 85807678
3-Amino-2-[(4-fluorophenyl)carbonyl]-4-methyl-7-hydrothiopheno[2,3-b]pyridin-6-one
CID 789680

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone (CID 103418141) is 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone is CSc1c(N(C)Cc2ccc(F)cc2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone?
The InChIKey is OQAZCDIDEYQUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS2/c1-9(19)13-12(17)14(20-3)15(21-13)18(2)8-10-4-6-11(16)7-5-10/h4-7H,8,17H2,1-3H3.
What are the key properties of 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone?
1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone has a molecular weight of 324.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfanylthiophen-2-yl]ethanone is sourced from PubChem (CID 103418141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).