2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C24H21ClN2OS3 — CID 5155816

IUPAC2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESO=C(CSc1ccccc1Cl)N1N=C2C(=Cc3cccs3)CCCC2C1c1cccs1
InChIInChI=1S/C24H21ClN2OS3/c25-19-9-1-2-10-20(19)31-15-22(28)27-24(21-11-5-13-30-21)18-8-3-6-16(23(18)26-27)14-17-7-4-12-29-17/h1-2,4-5,7,9-14,18,24H,3,6,8,15H2
InChIKeyZTKCGZQNKATUCD-UHFFFAOYSA-N
MW485.10 g/mol
LogP7.38
Rot. Bonds5

About 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 5155816) has the molecular formula C24H21ClN2OS3 and a molecular weight of 485.10 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID5155816
Molecular FormulaC24H21ClN2OS3
Molecular Weight485.10 g/mol
Exact Mass484.05
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESO=C(CSc1ccccc1Cl)N1N=C2C(=Cc3cccs3)CCCC2C1c1cccs1
InChIInChI=1S/C24H21ClN2OS3/c25-19-9-1-2-10-20(19)31-15-22(28)27-24(21-11-5-13-30-21)18-8-3-6-16(23(18)26-27)14-17-7-4-12-29-17/h1-2,4-5,7,9-14,18,24H,3,6,8,15H2
InChIKeyZTKCGZQNKATUCD-UHFFFAOYSA-N
XLogP7.38
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.10
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 5155816) is 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is O=C(CSc1ccccc1Cl)N1N=C2C(=Cc3cccs3)CCCC2C1c1cccs1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is ZTKCGZQNKATUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2OS3/c25-19-9-1-2-10-20(19)31-15-22(28)27-24(21-11-5-13-30-21)18-8-3-6-16(23(18)26-27)14-17-7-4-12-29-17/h1-2,4-5,7,9-14,18,24H,3,6,8,15H2.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 485.10 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 5155816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).