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

C19H20N2O5S — CID 3155318

IUPAC1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccc(OC)cc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C19H20N2O5S/c1-25-15-7-3-13(4-8-15)20-17-11-27(23,24)12-18(17)21(19(20)22)14-5-9-16(26-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3
InChIKeyPUOXKDHWTDSTRL-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.32
Rot. Bonds4

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

1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 3155318) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID3155318
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccc(OC)cc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C19H20N2O5S/c1-25-15-7-3-13(4-8-15)20-17-11-27(23,24)12-18(17)21(19(20)22)14-5-9-16(26-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3
InChIKeyPUOXKDHWTDSTRL-UHFFFAOYSA-N
XLogP2.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 3155318) is 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1ccc(N2C(=O)N(c3ccc(OC)cc3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is PUOXKDHWTDSTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-25-15-7-3-13(4-8-15)20-17-11-27(23,24)12-18(17)21(19(20)22)14-5-9-16(26-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 388.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 3155318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).