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

C27H25N3O6S2 — CID 23940410

IUPAC2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)N3N=C4C(=Cc5ccco5)CCCC4C3c3ccco3)nc2c1
InChIInChI=1S/C27H25N3O6S2/c1-2-38(32,33)19-10-11-22-21(15-19)28-27(36-22)37-16-24(31)30-26(23-9-5-13-35-23)20-8-3-6-17(25(20)29-30)14-18-7-4-12-34-18/h4-5,7,9-15,20,26H,2-3,6,8,16H2,1H3
InChIKeyYSJYBZHAEQPJGU-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.72
Rot. Bonds7

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

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 23940410) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID23940410
Molecular FormulaC27H25N3O6S2
Molecular Weight551.65 g/mol
Exact Mass551.12
IUPAC Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)N3N=C4C(=Cc5ccco5)CCCC4C3c3ccco3)nc2c1
InChIInChI=1S/C27H25N3O6S2/c1-2-38(32,33)19-10-11-22-21(15-19)28-27(36-22)37-16-24(31)30-26(23-9-5-13-35-23)20-8-3-6-17(25(20)29-30)14-18-7-4-12-34-18/h4-5,7,9-15,20,26H,2-3,6,8,16H2,1H3
InChIKeyYSJYBZHAEQPJGU-UHFFFAOYSA-N
XLogP5.72
TPSA119.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2383742
2-[(5-Ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3475144
2-(1,3-Benzoxazol-2-ylthio)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4068843
2-(benzo[d]oxazol-2-ylthio)-1-(5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 4462553
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2378674
N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 2385325
1-(4-Methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2394979
5-Ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole
CID 24970957
5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 51137129
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 2420735
2-(1-Ethylsulfonyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 141762077
2-(1-Ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 154999148

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 23940410) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is CCS(=O)(=O)c1ccc2oc(SCC(=O)N3N=C4C(=Cc5ccco5)CCCC4C3c3ccco3)nc2c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is YSJYBZHAEQPJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-2-38(32,33)19-10-11-22-21(15-19)28-27(36-22)37-16-24(31)30-26(23-9-5-13-35-23)20-8-3-6-17(25(20)29-30)14-18-7-4-12-34-18/h4-5,7,9-15,20,26H,2-3,6,8,16H2,1H3.
What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 551.65 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 23940410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).