[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate

C24H23Cl2F3N2O4S — CID 118035816

IUPAC[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate
SMILESO=C(NC1CCCOC1)Oc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C24H23Cl2F3N2O4S/c25-14-8-13(9-15(26)10-14)23(24(27,28)29)11-19(31-35-23)20-17-5-1-2-6-18(17)21(36-20)34-22(32)30-16-4-3-7-33-12-16/h8-10,16H,1-7,11-12H2,(H,30,32)
InChIKeyLSFGKKPQFVGXGM-UHFFFAOYSA-N
MW563.43 g/mol
LogP6.78
Rot. Bonds4

About [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate

[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate (PubChem CID 118035816) has the molecular formula C24H23Cl2F3N2O4S and a molecular weight of 563.43 g/mol. Its IUPAC name is [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate.

Molecular Properties

Compound Name[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate
PubChem CID118035816
Molecular FormulaC24H23Cl2F3N2O4S
Molecular Weight563.43 g/mol
Exact Mass562.07
IUPAC Name[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate
SMILESO=C(NC1CCCOC1)Oc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C24H23Cl2F3N2O4S/c25-14-8-13(9-15(26)10-14)23(24(27,28)29)11-19(31-35-23)20-17-5-1-2-6-18(17)21(36-20)34-22(32)30-16-4-3-7-33-12-16/h8-10,16H,1-7,11-12H2,(H,30,32)
InChIKeyLSFGKKPQFVGXGM-UHFFFAOYSA-N
XLogP6.78
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.43
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate?
The IUPAC name of [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate (CID 118035816) is [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate.
What is the SMILES notation for [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate?
The canonical SMILES for [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate is O=C(NC1CCCOC1)Oc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2.
What is the InChIKey of [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate?
The InChIKey is LSFGKKPQFVGXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O4S/c25-14-8-13(9-15(26)10-14)23(24(27,28)29)11-19(31-35-23)20-17-5-1-2-6-18(17)21(36-20)34-22(32)30-16-4-3-7-33-12-16/h8-10,16H,1-7,11-12H2,(H,30,32).
What are the key properties of [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate?
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate has a molecular weight of 563.43 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(oxan-3-yl)carbamate is sourced from PubChem (CID 118035816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).