(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C23H28N2O4S2 — CID 41091111

IUPAC(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(CN2C(SCCCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC
InChIInChI=1S/C23H28N2O4S2/c1-28-21-11-10-18(13-22(21)29-2)14-25-20-16-31(26,27)15-19(20)24-23(25)30-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20H,6,9,12,14-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyTXERJNZRCSFHMJ-UXHICEINSA-N
MW460.62 g/mol
LogP3.41
Rot. Bonds8

About (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 41091111) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID41091111
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Name(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(CN2C(SCCCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC
InChIInChI=1S/C23H28N2O4S2/c1-28-21-11-10-18(13-22(21)29-2)14-25-20-16-31(26,27)15-19(20)24-23(25)30-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20H,6,9,12,14-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyTXERJNZRCSFHMJ-UXHICEINSA-N
XLogP3.41
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41130624
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026678
(3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41063905
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839536
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
benzyl 2-[[(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41008649
benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41008648
(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742148
(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41058359
(3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884380
(3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742014
N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39737663

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 41091111) is (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is COc1ccc(CN2C(SCCCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC.
What is the InChIKey of (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is TXERJNZRCSFHMJ-UXHICEINSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-28-21-11-10-18(13-22(21)29-2)14-25-20-16-31(26,27)15-19(20)24-23(25)30-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20H,6,9,12,14-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 460.62 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 41091111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).