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

C19H19BrN2O3S2 — CID 43839536

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccccc1N1C(SCc2ccc(Br)cc2)=NC2CS(=O)(=O)CC21
InChIInChI=1S/C19H19BrN2O3S2/c1-25-18-5-3-2-4-16(18)22-17-12-27(23,24)11-15(17)21-19(22)26-10-13-6-8-14(20)9-7-13/h2-9,15,17H,10-12H2,1H3
InChIKeySOEKSBMWFLJIJP-UHFFFAOYSA-N
MW467.41 g/mol
LogP3.73
Rot. Bonds4

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

2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839536) has the molecular formula C19H19BrN2O3S2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839536
Molecular FormulaC19H19BrN2O3S2
Molecular Weight467.41 g/mol
Exact Mass466.00
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccccc1N1C(SCc2ccc(Br)cc2)=NC2CS(=O)(=O)CC21
InChIInChI=1S/C19H19BrN2O3S2/c1-25-18-5-3-2-4-16(18)22-17-12-27(23,24)11-15(17)21-19(22)26-10-13-6-8-14(20)9-7-13/h2-9,15,17H,10-12H2,1H3
InChIKeySOEKSBMWFLJIJP-UHFFFAOYSA-N
XLogP3.73
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839536) is 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is COc1ccccc1N1C(SCc2ccc(Br)cc2)=NC2CS(=O)(=O)CC21.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is SOEKSBMWFLJIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S2/c1-25-18-5-3-2-4-16(18)22-17-12-27(23,24)11-15(17)21-19(22)26-10-13-6-8-14(20)9-7-13/h2-9,15,17H,10-12H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 467.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).