(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C18H14ClF3N2O3S — CID 1236419

IUPAC(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(c2cccc(C(F)(F)F)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl
InChIInChI=1S/C18H14ClF3N2O3S/c19-13-6-1-2-7-14(13)24-16-10-28(26,27)9-15(16)23(17(24)25)12-5-3-4-11(8-12)18(20,21)22/h1-8,15-16H,9-10H2/t15-,16+/m1/s1
InChIKeyCKRJIMVKHPSCIZ-CVEARBPZSA-N
MW430.84 g/mol
LogP3.97
Rot. Bonds2

About (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 1236419) has the molecular formula C18H14ClF3N2O3S and a molecular weight of 430.84 g/mol. Its IUPAC name is (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID1236419
Molecular FormulaC18H14ClF3N2O3S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC Name(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(c2cccc(C(F)(F)F)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl
InChIInChI=1S/C18H14ClF3N2O3S/c19-13-6-1-2-7-14(13)24-16-10-28(26,27)9-15(16)23(17(24)25)12-5-3-4-11(8-12)18(20,21)22/h1-8,15-16H,9-10H2/t15-,16+/m1/s1
InChIKeyCKRJIMVKHPSCIZ-CVEARBPZSA-N
XLogP3.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 1236419) is (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(c2cccc(C(F)(F)F)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl.
What is the InChIKey of (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is CKRJIMVKHPSCIZ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3S/c19-13-6-1-2-7-14(13)24-16-10-28(26,27)9-15(16)23(17(24)25)12-5-3-4-11(8-12)18(20,21)22/h1-8,15-16H,9-10H2/t15-,16+/m1/s1.
What are the key properties of (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 430.84 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 1236419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).