3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C18H15Cl2FN2O2S2 — CID 43839263

IUPAC3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)CC2N=C(SCc3ccc(F)cc3)N(c3cc(Cl)cc(Cl)c3)C2C1
InChIInChI=1S/C18H15Cl2FN2O2S2/c19-12-5-13(20)7-15(6-12)23-17-10-27(24,25)9-16(17)22-18(23)26-8-11-1-3-14(21)4-2-11/h1-7,16-17H,8-10H2
InChIKeyXELXDQRCVCTUJA-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.41
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839263) has the molecular formula C18H15Cl2FN2O2S2 and a molecular weight of 445.37 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839263
Molecular FormulaC18H15Cl2FN2O2S2
Molecular Weight445.37 g/mol
Exact Mass443.99
IUPAC Name3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)CC2N=C(SCc3ccc(F)cc3)N(c3cc(Cl)cc(Cl)c3)C2C1
InChIInChI=1S/C18H15Cl2FN2O2S2/c19-12-5-13(20)7-15(6-12)23-17-10-27(24,25)9-16(17)22-18(23)26-8-11-1-3-14(21)4-2-11/h1-7,16-17H,8-10H2
InChIKeyXELXDQRCVCTUJA-UHFFFAOYSA-N
XLogP4.41
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839263) is 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)CC2N=C(SCc3ccc(F)cc3)N(c3cc(Cl)cc(Cl)c3)C2C1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is XELXDQRCVCTUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2S2/c19-12-5-13(20)7-15(6-12)23-17-10-27(24,25)9-16(17)22-18(23)26-8-11-1-3-14(21)4-2-11/h1-7,16-17H,8-10H2.
What are the key properties of 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 445.37 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).