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

C23H19Cl3F3N3O4S — CID 118035802

IUPAC[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
SMILESO=C(N[C@@H]1CCNC1=O)Oc1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C23H19Cl3F3N3O4S/c24-13-7-10(8-14(25)17(13)26)22(23(27,28)29)9-16(32-36-22)18-11-3-1-2-4-12(11)20(37-18)35-21(34)31-15-5-6-30-19(15)33/h7-8,15H,1-6,9H2,(H,30,33)(H,31,34)/t15-,22?/m1/s1
InChIKeyCUARYJQTHRZJHG-JGHKVMFLSA-N
MW596.84 g/mol
LogP6.15
Rot. Bonds4

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

[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 118035802) has the molecular formula C23H19Cl3F3N3O4S and a molecular weight of 596.84 g/mol. Its IUPAC name is [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
PubChem CID118035802
Molecular FormulaC23H19Cl3F3N3O4S
Molecular Weight596.84 g/mol
Exact Mass595.01
IUPAC Name[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
SMILESO=C(N[C@@H]1CCNC1=O)Oc1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C23H19Cl3F3N3O4S/c24-13-7-10(8-14(25)17(13)26)22(23(27,28)29)9-16(32-36-22)18-11-3-1-2-4-12(11)20(37-18)35-21(34)31-15-5-6-30-19(15)33/h7-8,15H,1-6,9H2,(H,30,33)(H,31,34)/t15-,22?/m1/s1
InChIKeyCUARYJQTHRZJHG-JGHKVMFLSA-N
XLogP6.15
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate (CID 118035802) is [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate is O=C(N[C@@H]1CCNC1=O)Oc1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2.
What is the InChIKey of [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is CUARYJQTHRZJHG-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H19Cl3F3N3O4S/c24-13-7-10(8-14(25)17(13)26)22(23(27,28)29)9-16(32-36-22)18-11-3-1-2-4-12(11)20(37-18)35-21(34)31-15-5-6-30-19(15)33/h7-8,15H,1-6,9H2,(H,30,33)(H,31,34)/t15-,22?/m1/s1.
What are the key properties of [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate?
[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 596.84 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl] N-[(3R)-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118035802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).