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

C19H19N3O5S — CID 9196304

IUPAC(3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCc1ccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C19H19N3O5S/c1-2-13-6-8-14(9-7-13)20-17-11-28(26,27)12-18(17)21(19(20)23)15-4-3-5-16(10-15)22(24)25/h3-10,17-18H,2,11-12H2,1H3/t17-,18+/m1/s1
InChIKeyNVWABKGLXPPOSJ-MSOLQXFVSA-N
MW401.44 g/mol
LogP2.77
Rot. Bonds4

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

(3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 9196304) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID9196304
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCc1ccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C19H19N3O5S/c1-2-13-6-8-14(9-7-13)20-17-11-28(26,27)12-18(17)21(19(20)23)15-4-3-5-16(10-15)22(24)25/h3-10,17-18H,2,11-12H2,1H3/t17-,18+/m1/s1
InChIKeyNVWABKGLXPPOSJ-MSOLQXFVSA-N
XLogP2.77
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aR)-3-(4-ethylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 41434626
(3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40836305
1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18888004
(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223366
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827976
3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18591478
3-(4-ethoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749581
3-(2-chlorophenyl)-1-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750071
(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817652
3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749551
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 3316268
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424289

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 9196304) is (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCc1ccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is NVWABKGLXPPOSJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-2-13-6-8-14(9-7-13)20-17-11-28(26,27)12-18(17)21(19(20)23)15-4-3-5-16(10-15)22(24)25/h3-10,17-18H,2,11-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 401.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 9196304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).