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

C25H26Cl3NO3S — CID 146700658

IUPAC1-[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
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2sc(C(=O)CC3CCOCC3)c3c2CCCC3)=NO1
InChIInChI=1S/C25H26Cl3NO3S/c1-25(15-11-18(26)22(28)19(27)12-15)13-20(29-32-25)23-16-4-2-3-5-17(16)24(33-23)21(30)10-14-6-8-31-9-7-14/h11-12,14H,2-10,13H2,1H3
InChIKeyQTKAKEIAGMYMEC-UHFFFAOYSA-N
MW526.91 g/mol
LogP7.63
Rot. Bonds5

About 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

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 (PubChem CID 146700658) has the molecular formula C25H26Cl3NO3S and a molecular weight of 526.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146700658
Molecular FormulaC25H26Cl3NO3S
Molecular Weight526.91 g/mol
Exact Mass525.07
IUPAC Name1-[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
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2sc(C(=O)CC3CCOCC3)c3c2CCCC3)=NO1
InChIInChI=1S/C25H26Cl3NO3S/c1-25(15-11-18(26)22(28)19(27)12-15)13-20(29-32-25)23-16-4-2-3-5-17(16)24(33-23)21(30)10-14-6-8-31-9-7-14/h11-12,14H,2-10,13H2,1H3
InChIKeyQTKAKEIAGMYMEC-UHFFFAOYSA-N
XLogP7.63
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2sc(C(=O)CC3CCOCC3)c3c2CCCC3)=NO1.
What is the InChIKey of 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?
The InChIKey is QTKAKEIAGMYMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3NO3S/c1-25(15-11-18(26)22(28)19(27)12-15)13-20(29-32-25)23-16-4-2-3-5-17(16)24(33-23)21(30)10-14-6-8-31-9-7-14/h11-12,14H,2-10,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 526.91 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146700658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).