(3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C19H17ClN2O4S2 — CID 40921366

IUPAC(3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3cccc(Cl)c3)N(c3ccc4c(c3)OCO4)[C@@H]2C1
InChIInChI=1S/C19H17ClN2O4S2/c20-13-3-1-2-12(6-13)8-27-19-21-15-9-28(23,24)10-16(15)22(19)14-4-5-17-18(7-14)26-11-25-17/h1-7,15-16H,8-11H2/t15-,16+/m0/s1
InChIKeyQLEKKUCJACDJBC-JKSUJKDBSA-N
MW436.94 g/mol
LogP3.34
Rot. Bonds3

About (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 40921366) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID40921366
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name(3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3cccc(Cl)c3)N(c3ccc4c(c3)OCO4)[C@@H]2C1
InChIInChI=1S/C19H17ClN2O4S2/c20-13-3-1-2-12(6-13)8-27-19-21-15-9-28(23,24)10-16(15)22(19)14-4-5-17-18(7-14)26-11-25-17/h1-7,15-16H,8-11H2/t15-,16+/m0/s1
InChIKeyQLEKKUCJACDJBC-JKSUJKDBSA-N
XLogP3.34
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Related Compounds

(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41058183
(3aS,6aR)-2-[(3-chlorophenyl)methylsulfanyl]-3-(3,5-dichlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884313
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40806118
(3aR,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884212
(3aR,6aS)-3-(3-chlorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884434
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839450
(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884523
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921506
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883765
(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884291
(3aS,6aR)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884289

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 40921366) is (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2N=C(SCc3cccc(Cl)c3)N(c3ccc4c(c3)OCO4)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is QLEKKUCJACDJBC-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c20-13-3-1-2-12(6-13)8-27-19-21-15-9-28(23,24)10-16(15)22(19)14-4-5-17-18(7-14)26-11-25-17/h1-7,15-16H,8-11H2/t15-,16+/m0/s1.
What are the key properties of (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 436.94 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 40921366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).