1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone

C23H23Cl2NO2S2 — CID 153005107

IUPAC1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2sc(C(=O)CC3CSC3)c3c2CCCC3)=NO1
InChIInChI=1S/C23H23Cl2NO2S2/c1-23(14-7-15(24)9-16(25)8-14)10-19(26-28-23)21-17-4-2-3-5-18(17)22(30-21)20(27)6-13-11-29-12-13/h7-9,13H,2-6,10-12H2,1H3
InChIKeyUYXVFJNWQWROCS-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.91
Rot. Bonds5

About 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone

1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone (PubChem CID 153005107) has the molecular formula C23H23Cl2NO2S2 and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone
PubChem CID153005107
Molecular FormulaC23H23Cl2NO2S2
Molecular Weight480.48 g/mol
Exact Mass479.05
IUPAC Name1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2sc(C(=O)CC3CSC3)c3c2CCCC3)=NO1
InChIInChI=1S/C23H23Cl2NO2S2/c1-23(14-7-15(24)9-16(25)8-14)10-19(26-28-23)21-17-4-2-3-5-18(17)22(30-21)20(27)6-13-11-29-12-13/h7-9,13H,2-6,10-12H2,1H3
InChIKeyUYXVFJNWQWROCS-UHFFFAOYSA-N
XLogP6.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone with MolForge

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Related Compounds

1-[3-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(oxan-4-yl)ethanone
CID 146700658
1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
CID 158772674
methyl 2-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate
CID 71467510
N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 71468816
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid
CID 58338636
3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
CID 71471634
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(oxolan-2-yl)benzamide
CID 58182833
1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
CID 58079789
1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylic acid;1-[1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazol-4-yl]-2-(thietan-3-yl)ethanone
CID 159401193
4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methylbenzoyl]-1-ethylpiperazine-2,6-dione
CID 122545491
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(1,1-dioxothian-4-yl)carbamate
CID 118035885
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(ethylcarbamoyl)-2-methylbenzamide
CID 59363948

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone?
The IUPAC name of 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone (CID 153005107) is 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone.
What is the SMILES notation for 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone?
The canonical SMILES for 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone is CC1(c2cc(Cl)cc(Cl)c2)CC(c2sc(C(=O)CC3CSC3)c3c2CCCC3)=NO1.
What is the InChIKey of 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone?
The InChIKey is UYXVFJNWQWROCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO2S2/c1-23(14-7-15(24)9-16(25)8-14)10-19(26-28-23)21-17-4-2-3-5-18(17)22(30-21)20(27)6-13-11-29-12-13/h7-9,13H,2-6,10-12H2,1H3.
What are the key properties of 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone?
1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone has a molecular weight of 480.48 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone is sourced from PubChem (CID 153005107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).