N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine

C16H22ClN3S — CID 105040726

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCCC2)c1c(Cl)cnn1CC
InChIInChI=1S/C16H22ClN3S/c1-3-18-15(16-12(17)10-19-20(16)4-2)14-9-11-7-5-6-8-13(11)21-14/h9-10,15,18H,3-8H2,1-2H3
InChIKeyUIUPXBGLGGLBAI-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.20
Rot. Bonds5

About N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine

N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 105040726) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID105040726
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCCC2)c1c(Cl)cnn1CC
InChIInChI=1S/C16H22ClN3S/c1-3-18-15(16-12(17)10-19-20(16)4-2)14-9-11-7-5-6-8-13(11)21-14/h9-10,15,18H,3-8H2,1-2H3
InChIKeyUIUPXBGLGGLBAI-UHFFFAOYSA-N
XLogP4.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 105040385
(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 105040457
N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 105046465
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 105054441
N-[(4-chloro-1-ethylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660612
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 43491715
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105183300
N-[(2,5-dimethylthiophen-3-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methyl]ethanamine
CID 43491846
2-(3,4-dichlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylethanamine
CID 63528156
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dimethylfuran-3-yl)methyl]ethanamine
CID 105040716
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 105040874
N-[(1-methylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 43497220

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (CID 105040726) is N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is CCNC(c1cc2c(s1)CCCC2)c1c(Cl)cnn1CC.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is UIUPXBGLGGLBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-3-18-15(16-12(17)10-19-20(16)4-2)14-9-11-7-5-6-8-13(11)21-14/h9-10,15,18H,3-8H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 323.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 105040726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).