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

C24H23Cl2F3N2O4S2 — CID 71467641

IUPAC3-[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
SMILESO=C(NC1CCS(=O)(=O)CC1)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C24H23Cl2F3N2O4S2/c25-14-9-13(10-15(26)11-14)23(24(27,28)29)12-19(31-35-23)20-17-3-1-2-4-18(17)21(36-20)22(32)30-16-5-7-37(33,34)8-6-16/h9-11,16H,1-8,12H2,(H,30,32)
InChIKeyBVTDZOBNWUPDMM-UHFFFAOYSA-N
MW595.49 g/mol
LogP5.82
Rot. Bonds4

About 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

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 (PubChem CID 71467641) has the molecular formula C24H23Cl2F3N2O4S2 and a molecular weight of 595.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID71467641
Molecular FormulaC24H23Cl2F3N2O4S2
Molecular Weight595.49 g/mol
Exact Mass594.04
IUPAC Name3-[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
SMILESO=C(NC1CCS(=O)(=O)CC1)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C24H23Cl2F3N2O4S2/c25-14-9-13(10-15(26)11-14)23(24(27,28)29)12-19(31-35-23)20-17-3-1-2-4-18(17)21(36-20)22(32)30-16-5-7-37(33,34)8-6-16/h9-11,16H,1-8,12H2,(H,30,32)
InChIKeyBVTDZOBNWUPDMM-UHFFFAOYSA-N
XLogP5.82
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 55.82
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-dioxothian-4-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-dioxothian-4-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-dioxothian-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 71467641) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CCS(=O)(=O)CC1)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-dioxothian-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is BVTDZOBNWUPDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O4S2/c25-14-9-13(10-15(26)11-14)23(24(27,28)29)12-19(31-35-23)20-17-3-1-2-4-18(17)21(36-20)22(32)30-16-5-7-37(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]-N-(1,1-dioxothian-4-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-dioxothian-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 595.49 g/mol, XLogP of 5.82, 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-dioxothian-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 71467641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).