3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C19H19N3O5S2 — CID 18591478

IUPAC3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCSc1cccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C19H19N3O5S2/c1-28-16-7-3-5-14(9-16)21-18-12-29(26,27)11-17(18)20(19(21)23)10-13-4-2-6-15(8-13)22(24)25/h2-9,17-18H,10-12H2,1H3
InChIKeyKLITXINRIQOBQE-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.92
Rot. Bonds5

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

3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 18591478) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID18591478
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCSc1cccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C19H19N3O5S2/c1-28-16-7-3-5-14(9-16)21-18-12-29(26,27)11-17(18)20(19(21)23)10-13-4-2-6-15(8-13)22(24)25/h2-9,17-18H,10-12H2,1H3
InChIKeyKLITXINRIQOBQE-UHFFFAOYSA-N
XLogP2.92
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 18591478) is 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CSc1cccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is KLITXINRIQOBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-28-16-7-3-5-14(9-16)21-18-12-29(26,27)11-17(18)20(19(21)23)10-13-4-2-6-15(8-13)22(24)25/h2-9,17-18H,10-12H2,1H3.
What are the key properties of 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 433.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 18591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).