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

C19H18ClFN2O3S — CID 40660574

IUPAC(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C19H18ClFN2O3S/c1-12-2-7-15(8-16(12)20)23-18-11-27(25,26)10-17(18)22(19(23)24)9-13-3-5-14(21)6-4-13/h2-8,17-18H,9-11H2,1H3/t17-,18+/m1/s1
InChIKeyHOVQNZSIXCYRQD-MSOLQXFVSA-N
MW408.88 g/mol
LogP3.40
Rot. Bonds3

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

(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 40660574) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID40660574
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C19H18ClFN2O3S/c1-12-2-7-15(8-16(12)20)23-18-11-27(25,26)10-17(18)22(19(23)24)9-13-3-5-14(21)6-4-13/h2-8,17-18H,9-11H2,1H3/t17-,18+/m1/s1
InChIKeyHOVQNZSIXCYRQD-MSOLQXFVSA-N
XLogP3.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.40
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)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 40660574) is (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(N2C(=O)N(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl.
What is the InChIKey of (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is HOVQNZSIXCYRQD-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c1-12-2-7-15(8-16(12)20)23-18-11-27(25,26)10-17(18)22(19(23)24)9-13-3-5-14(21)6-4-13/h2-8,17-18H,9-11H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 408.88 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 40660574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).