[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C15H17ClN2O2S — CID 115815107

IUPAC[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H17ClN2O2S/c1-20-7-6-18-14(11(16)9-17-18)15(19)13-8-10-4-2-3-5-12(10)21-13/h8-9H,2-7H2,1H3
InChIKeyMJSIIDYIHQFBGA-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.35
Rot. Bonds5

About [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 115815107) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID115815107
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H17ClN2O2S/c1-20-7-6-18-14(11(16)9-17-18)15(19)13-8-10-4-2-3-5-12(10)21-13/h8-9H,2-7H2,1H3
InChIKeyMJSIIDYIHQFBGA-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115804854
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 115815185
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115805026
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 105054441
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-methylphenyl)methanone
CID 115815253
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669775
(1-aminocyclopropyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669526
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 114641768
(4-bromo-2,6-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815191
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 43463341

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 115815107) is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is COCCn1ncc(Cl)c1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is MJSIIDYIHQFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-20-7-6-18-14(11(16)9-17-18)15(19)13-8-10-4-2-3-5-12(10)21-13/h8-9H,2-7H2,1H3.
What are the key properties of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 324.83 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 115815107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).