[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

C24H23Cl2F3N2O5S2 — CID 118035885

About [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

[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 (PubChem CID 118035885) has the molecular formula C24H23Cl2F3N2O5S2 and a molecular weight of 611.49 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-(1,1-dioxothian-4-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-(1,1-dioxothian-4-yl)carbamate
• PubChem CID: 118035885
• Molecular Formula: C24H23Cl2F3N2O5S2
• Molecular Weight: 611.49 g/mol
• Exact Mass: 610.04
• 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-(1,1-dioxothian-4-yl)carbamate
• SMILES: O=C(NC1CCS(=O)(=O)CC1)Oc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
• InChI: InChI=1S/C24H23Cl2F3N2O5S2/c25-14-9-13(10-15(26)11-14)23(24(27,28)29)12-19(31-36-23)20-17-3-1-2-4-18(17)21(37-20)35-22(32)30-16-5-7-38(33,34)8-6-16/h9-11,16H,1-8,12H2,(H,30,32)
• InChIKey: ZWXQMZYNGDTTCL-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 94.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.49
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1,1-dioxothian-4-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-(1,1-dioxothian-4-yl)carbamate (CID 118035885) is [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.

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-(1,1-dioxothian-4-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-(1,1-dioxothian-4-yl)carbamate is O=C(NC1CCS(=O)(=O)CC1)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-(1,1-dioxothian-4-yl)carbamate?

The InChIKey is ZWXQMZYNGDTTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O5S2/c25-14-9-13(10-15(26)11-14)23(24(27,28)29)12-19(31-36-23)20-17-3-1-2-4-18(17)21(37-20)35-22(32)30-16-5-7-38(33,34)8-6-16/h9-11,16H,1-8,12H2,(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-(1,1-dioxothian-4-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-(1,1-dioxothian-4-yl)carbamate has a molecular weight of 611.49 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,1-dioxothian-4-yl)carbamate is sourced from PubChem (CID 118035885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).