5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile

C15H14FN3OS — CID 103420733

IUPAC5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N(C)Cc2cccc(F)c2)c(C#N)c1N
InChIInChI=1S/C15H14FN3OS/c1-9(20)14-13(18)12(7-17)15(21-14)19(2)8-10-4-3-5-11(16)6-10/h3-6H,8,18H2,1-2H3
InChIKeyJHKMEGXTMFOZRN-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.18
Rot. Bonds4

About 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile

5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile (PubChem CID 103420733) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
PubChem CID103420733
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N(C)Cc2cccc(F)c2)c(C#N)c1N
InChIInChI=1S/C15H14FN3OS/c1-9(20)14-13(18)12(7-17)15(21-14)19(2)8-10-4-3-5-11(16)6-10/h3-6H,8,18H2,1-2H3
InChIKeyJHKMEGXTMFOZRN-UHFFFAOYSA-N
XLogP3.18
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-2-(4-fluoroanilino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
CID 1086388
4-Amino-2-[(4-fluorophenyl)amino]-5-[(4-methylphenyl)carbonyl]thiophene-3-carbonitrile
CID 1507591
4-Amino-5-(cyclopropylcarbonyl)-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 658011
4-Amino-5-(4-fluoro-benzoyl)-2-phenylamino-thiophene-3-carbonitrile
CID 902385
4-Amino-5-[(4-methylphenyl)-oxomethyl]-2-(prop-2-enylamino)-3-thiophenecarbonitrile
CID 1841174
2-Allylamino-4-amino-5-benzoyl-thiophene-3-carbonitrile
CID 1963940
4-Amino-5-(5-methylthiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 155566733
4-Amino-5-(cyclopropylcarbonyl)-2-(phenylamino)thiophene-3-carbonitrile
CID 911793
4-Amino-2-(ethylamino)-5-(thiophene-2-carbonyl)thiophene-3-carbonitrile
CID 660621
4-Amino-5-benzoyl-2-(4-fluoroanilino)-3-thiophenecarbonitrile
CID 902386
2-(Allylamino)-4-amino-5-(2,2-dimethylpropanoyl)-3-thiophenecarbonitrile
CID 2216908
4-Amino-5-benzoyl-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647802

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile (CID 103420733) is 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile is CC(=O)c1sc(N(C)Cc2cccc(F)c2)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile?
The InChIKey is JHKMEGXTMFOZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-9(20)14-13(18)12(7-17)15(21-14)19(2)8-10-4-3-5-11(16)6-10/h3-6H,8,18H2,1-2H3.
What are the key properties of 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile?
5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile has a molecular weight of 303.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile is sourced from PubChem (CID 103420733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).