(3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C19H19ClN2OS — CID 71686353

IUPAC(3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCSc1ccc([C@H]2N(c3ccc(Cl)cc3)C(=O)[C@@H]3CCCN32)cc1
InChIInChI=1S/C19H19ClN2OS/c1-24-16-10-4-13(5-11-16)18-21-12-2-3-17(21)19(23)22(18)15-8-6-14(20)7-9-15/h4-11,17-18H,2-3,12H2,1H3/t17-,18+/m0/s1
InChIKeyIENHQDFICATLIR-ZWKOTPCHSA-N
MW358.89 g/mol
LogP4.57
Rot. Bonds3

About (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686353) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686353
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name(3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCSc1ccc([C@H]2N(c3ccc(Cl)cc3)C(=O)[C@@H]3CCCN32)cc1
InChIInChI=1S/C19H19ClN2OS/c1-24-16-10-4-13(5-11-16)18-21-12-2-3-17(21)19(23)22(18)15-8-6-14(20)7-9-15/h4-11,17-18H,2-3,12H2,1H3/t17-,18+/m0/s1
InChIKeyIENHQDFICATLIR-ZWKOTPCHSA-N
XLogP4.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686353) is (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CSc1ccc([C@H]2N(c3ccc(Cl)cc3)C(=O)[C@@H]3CCCN32)cc1.
What is the InChIKey of (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is IENHQDFICATLIR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-24-16-10-4-13(5-11-16)18-21-12-2-3-17(21)19(23)22(18)15-8-6-14(20)7-9-15/h4-11,17-18H,2-3,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 358.89 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).