2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone

C15H17ClN2OS — CID 115799492

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H17ClN2OS/c1-9-11(15(16)18(2)17-9)8-12(19)14-7-10-5-3-4-6-13(10)20-14/h7H,3-6,8H2,1-2H3
InChIKeyFGENWVWNEXXRDL-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.75
Rot. Bonds3

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone (PubChem CID 115799492) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
PubChem CID115799492
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H17ClN2OS/c1-9-11(15(16)18(2)17-9)8-12(19)14-7-10-5-3-4-6-13(10)20-14/h7H,3-6,8H2,1-2H3
InChIKeyFGENWVWNEXXRDL-UHFFFAOYSA-N
XLogP3.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9152421
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1-propylimidazol-2-yl)ethanone
CID 115784807
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 114329787
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 115799634
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
2-(2,4-dichlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114967197
2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 103042747
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
2-(1,3-benzoxazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 28934887

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone (CID 115799492) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone is Cc1nn(C)c(Cl)c1CC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The InChIKey is FGENWVWNEXXRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-9-11(15(16)18(2)17-9)8-12(19)14-7-10-5-3-4-6-13(10)20-14/h7H,3-6,8H2,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone has a molecular weight of 308.83 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 115799492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).