1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one

C16H19FN2OS — CID 103418157

IUPAC1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(N(C)Cc2ccc(F)cc2)cc1N
InChIInChI=1S/C16H19FN2OS/c1-10(2)15(20)16-13(18)8-14(21-16)19(3)9-11-4-6-12(17)7-5-11/h4-8,10H,9,18H2,1-3H3
InChIKeyPPWOXMRKEVSKQH-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.94
Rot. Bonds5

About 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103418157) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one
PubChem CID103418157
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(N(C)Cc2ccc(F)cc2)cc1N
InChIInChI=1S/C16H19FN2OS/c1-10(2)15(20)16-13(18)8-14(21-16)19(3)9-11-4-6-12(17)7-5-11/h4-8,10H,9,18H2,1-3H3
InChIKeyPPWOXMRKEVSKQH-UHFFFAOYSA-N
XLogP3.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Fluoro-phenyl)-3-methylamino-thiophene-2-carboxylic acid amide
CID 11579690
4-Amino-5-[(4-fluorophenyl)carbonyl]-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 1830773
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-5-(cyclopropylcarbonyl)-2-[(4-fluorophenyl)amino]thiophene-3-carbonitrile
CID 912110
4-Amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
CID 912882
2-({3-[2-(2-Fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-3-thiophenamine
CID 56865703
4-[2-[(4-Fluorophenyl)methyl-methylamino]ethyl]thieno[3,2-b]pyridin-7-one
CID 132381020
3-Acetamido-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 9878749
5-(4-Fluorophenyl)-thieno[3,2-b]pyridin-7-ol
CID 9899617
5-(2-fluorophenyl)-4H-thieno[3,2-b]pyridin-7-one
CID 9921186
3-(2,4-Difluoroanilino)-7-phenyl-2-(piperidine-4-carbonyl)thieno[2,3-b]pyridin-6-one
CID 11385762

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one (CID 103418157) is 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one is CC(C)C(=O)c1sc(N(C)Cc2ccc(F)cc2)cc1N.
What is the InChIKey of 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is PPWOXMRKEVSKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-10(2)15(20)16-13(18)8-14(21-16)19(3)9-11-4-6-12(17)7-5-11/h4-8,10H,9,18H2,1-3H3.
What are the key properties of 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 306.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103418157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).