2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H18ClN3S — CID 112668507

IUPAC2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1nn(C)cc1CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H18ClN3S/c1-9-10(8-18(2)17-9)7-16-12-4-3-5-13-11(12)6-14(15)19-13/h6,8,12,16H,3-5,7H2,1-2H3
InChIKeyFXLGWFVZMVQNCH-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.61
Rot. Bonds3

About 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 112668507) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID112668507
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1nn(C)cc1CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H18ClN3S/c1-9-10(8-18(2)17-9)7-16-12-4-3-5-13-11(12)6-14(15)19-13/h6,8,12,16H,3-5,7H2,1-2H3
InChIKeyFXLGWFVZMVQNCH-UHFFFAOYSA-N
XLogP3.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690634
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690585
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689889
N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-methyl-2,3-dihydro-1H-inden-1-amine
CID 112705320
2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686548
N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690319
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103004985
1-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 82687038
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252189

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 112668507) is 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1nn(C)cc1CNC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is FXLGWFVZMVQNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-9-10(8-18(2)17-9)7-16-12-4-3-5-13-11(12)6-14(15)19-13/h6,8,12,16H,3-5,7H2,1-2H3.
What are the key properties of 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 295.84 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 112668507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).