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

C26H20Cl2F3N3O4S — CID 118035677

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

[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(4-carbamoylphenyl)carbamate (PubChem CID 118035677) has the molecular formula C26H20Cl2F3N3O4S and a molecular weight of 598.43 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-(4-carbamoylphenyl)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-(4-carbamoylphenyl)carbamate
• PubChem CID: 118035677
• Molecular Formula: C26H20Cl2F3N3O4S
• Molecular Weight: 598.43 g/mol
• Exact Mass: 597.05
• 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-(4-carbamoylphenyl)carbamate
• SMILES: NC(=O)c1ccc(NC(=O)Oc2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3c2CCCC3)cc1
• InChI: InChI=1S/C26H20Cl2F3N3O4S/c27-15-9-14(10-16(28)11-15)25(26(29,30)31)12-20(34-38-25)21-18-3-1-2-4-19(18)23(39-21)37-24(36)33-17-7-5-13(6-8-17)22(32)35/h5-11H,1-4,12H2,(H2,32,35)(H,33,36)
• InChIKey: KWVJZXFMTVSGOS-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 103.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.43
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-carbamoylphenyl)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-(4-carbamoylphenyl)carbamate (CID 118035677) is [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(4-carbamoylphenyl)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-(4-carbamoylphenyl)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-(4-carbamoylphenyl)carbamate is NC(=O)c1ccc(NC(=O)Oc2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3c2CCCC3)cc1.

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-(4-carbamoylphenyl)carbamate?

The InChIKey is KWVJZXFMTVSGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O4S/c27-15-9-14(10-16(28)11-15)25(26(29,30)31)12-20(34-38-25)21-18-3-1-2-4-19(18)23(39-21)37-24(36)33-17-7-5-13(6-8-17)22(32)35/h5-11H,1-4,12H2,(H2,32,35)(H,33,36).

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-(4-carbamoylphenyl)carbamate?

[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-(4-carbamoylphenyl)carbamate has a molecular weight of 598.43 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 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-(4-carbamoylphenyl)carbamate is sourced from PubChem (CID 118035677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).