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

C22H19Cl2F3N2O4S2 — CID 71467639

IUPAC3-[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
SMILESO=C(NC1CS(=O)(=O)C1)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C22H19Cl2F3N2O4S2/c23-12-5-11(6-13(24)7-12)21(22(25,26)27)8-17(29-33-21)18-15-3-1-2-4-16(15)19(34-18)20(30)28-14-9-35(31,32)10-14/h5-7,14H,1-4,8-10H2,(H,28,30)
InChIKeyDAPUJDJCBCSUTE-UHFFFAOYSA-N
MW567.44 g/mol
LogP5.04
Rot. Bonds4

About 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

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 (PubChem CID 71467639) has the molecular formula C22H19Cl2F3N2O4S2 and a molecular weight of 567.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID71467639
Molecular FormulaC22H19Cl2F3N2O4S2
Molecular Weight567.44 g/mol
Exact Mass566.01
IUPAC Name3-[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
SMILESO=C(NC1CS(=O)(=O)C1)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C22H19Cl2F3N2O4S2/c23-12-5-11(6-13(24)7-12)21(22(25,26)27)8-17(29-33-21)18-15-3-1-2-4-16(15)19(34-18)20(30)28-14-9-35(31,32)10-14/h5-7,14H,1-4,8-10H2,(H,28,30)
InChIKeyDAPUJDJCBCSUTE-UHFFFAOYSA-N
XLogP5.04
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CS(=O)(=O)C1)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-(1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is DAPUJDJCBCSUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O4S2/c23-12-5-11(6-13(24)7-12)21(22(25,26)27)8-17(29-33-21)18-15-3-1-2-4-16(15)19(34-18)20(30)28-14-9-35(31,32)10-14/h5-7,14H,1-4,8-10H2,(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 567.44 g/mol, XLogP of 5.04, 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]-N-(1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 71467639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).