1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine

C15H16FN3S — CID 62447247

IUPAC1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1Cn1cc(C)cn1
InChIInChI=1S/C15H16FN3S/c1-10-6-18-19(8-10)9-11-14(7-17-2)20-13-5-3-4-12(16)15(11)13/h3-6,8,17H,7,9H2,1-2H3
InChIKeyBREGGFKVOMPMQF-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.31
Rot. Bonds4

About 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine

1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 62447247) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID62447247
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1Cn1cc(C)cn1
InChIInChI=1S/C15H16FN3S/c1-10-6-18-19(8-10)9-11-14(7-17-2)20-13-5-3-4-12(16)15(11)13/h3-6,8,17H,7,9H2,1-2H3
InChIKeyBREGGFKVOMPMQF-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114413040
1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450292
1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 82006651
[3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62447807
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
CID 62439358
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine
CID 62462981
1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 76943711
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-methylcyclopentanamine
CID 62419083
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine
CID 62448679
1-[4-fluoro-3-(3-methylbut-3-enoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114470846

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine (CID 62447247) is 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cccc(F)c2c1Cn1cc(C)cn1.
What is the InChIKey of 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is BREGGFKVOMPMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-10-6-18-19(8-10)9-11-14(7-17-2)20-13-5-3-4-12(16)15(11)13/h3-6,8,17H,7,9H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 289.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 62447247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).