3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C23H20Cl2F3N3O3S — CID 71467508

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(N[C@@H]1CCNC1=O)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C23H20Cl2F3N3O3S/c24-12-7-11(8-13(25)9-12)22(23(26,27)28)10-17(31-34-22)18-14-3-1-2-4-15(14)19(35-18)21(33)30-16-5-6-29-20(16)32/h7-9,16H,1-6,10H2,(H,29,32)(H,30,33)/t16-,22?/m1/s1
InChIKeyQULQJDKVKHOHJD-XESZBRCGSA-N
MW546.40 g/mol
LogP5.13
Rot. Bonds4

About 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 71467508) has the molecular formula C23H20Cl2F3N3O3S and a molecular weight of 546.40 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID71467508
Molecular FormulaC23H20Cl2F3N3O3S
Molecular Weight546.40 g/mol
Exact Mass545.06
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(N[C@@H]1CCNC1=O)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C23H20Cl2F3N3O3S/c24-12-7-11(8-13(25)9-12)22(23(26,27)28)10-17(31-34-22)18-14-3-1-2-4-15(14)19(35-18)21(33)30-16-5-6-29-20(16)32/h7-9,16H,1-6,10H2,(H,29,32)(H,30,33)/t16-,22?/m1/s1
InChIKeyQULQJDKVKHOHJD-XESZBRCGSA-N
XLogP5.13
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.40
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide with MolForge

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Related Compounds

Lotilaner
CID 76959255
Mivorilaner
CID 71472567
(S)-5-[5-(3,4,5-Trichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-3-methylthiophene-2-carboxylic acid [(2,2,2-trifluoroethyl carbamoyl) methyl] amide
CID 46244682
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide
CID 46244600
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide
CID 46244601
N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide
CID 46244602
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide
CID 46244603
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide
CID 46244604
Methyl 2-(3-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxamido)acetate
CID 71467510
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 71467639
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 71467640
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 71467641

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 71467508) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is O=C(N[C@@H]1CCNC1=O)c1sc(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]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is QULQJDKVKHOHJD-XESZBRCGSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O3S/c24-12-7-11(8-13(25)9-12)22(23(26,27)28)10-17(31-34-22)18-14-3-1-2-4-15(14)19(35-18)21(33)30-16-5-6-29-20(16)32/h7-9,16H,1-6,10H2,(H,29,32)(H,30,33)/t16-,22?/m1/s1.
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 546.40 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-N-[(3R)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 71467508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).