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

C18H18N2O4S — CID 6560011

IUPAC(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C18H18N2O4S/c1-24-15-9-5-8-14(10-15)20-17-12-25(22,23)11-16(17)19(18(20)21)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyDCNDOQQENIKQBK-DLBZAZTESA-N
MW358.42 g/mol
LogP2.31
Rot. Bonds3

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

(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 6560011) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID6560011
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C18H18N2O4S/c1-24-15-9-5-8-14(10-15)20-17-12-25(22,23)11-16(17)19(18(20)21)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyDCNDOQQENIKQBK-DLBZAZTESA-N
XLogP2.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7283170
(3aR,6aR)-3-(3-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223408
3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3152855
(3aS,6aS)-1-(3-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7824730
(3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1236070
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196315
(4aS,7aS)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332956
(4aS,7aR)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332948
3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 23739537
(3aS,6aR)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1281657
(4aS,7aR)-4-(3-methoxyphenyl)-6,6-dioxo-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42333031
(4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 22690170

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 6560011) is (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1cccc(N2C(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is DCNDOQQENIKQBK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-24-15-9-5-8-14(10-15)20-17-12-25(22,23)11-16(17)19(18(20)21)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 358.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 6560011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).