(3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C22H24N2O3S — CID 7246317

IUPAC(3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESC=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-16-5-7-18(8-6-16)13-23-20-14-28(26,27)15-21(20)24(22(23)25)19-11-9-17(4-2)10-12-19/h3,5-12,20-21H,1,4,13-15H2,2H3/t20-,21+/m1/s1
InChIKeyUXMDZGXNKMTYCH-RTWAWAEBSA-N
MW396.51 g/mol
LogP3.50
Rot. Bonds5

About (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7246317) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID7246317
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESC=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-16-5-7-18(8-6-16)13-23-20-14-28(26,27)15-21(20)24(22(23)25)19-11-9-17(4-2)10-12-19/h3,5-12,20-21H,1,4,13-15H2,2H3/t20-,21+/m1/s1
InChIKeyUXMDZGXNKMTYCH-RTWAWAEBSA-N
XLogP3.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.50
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)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7246317) is (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is C=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is UXMDZGXNKMTYCH-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-16-5-7-18(8-6-16)13-23-20-14-28(26,27)15-21(20)24(22(23)25)19-11-9-17(4-2)10-12-19/h3,5-12,20-21H,1,4,13-15H2,2H3/t20-,21+/m1/s1.
What are the key properties of (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 396.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7246317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).