(3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione

C24H25ClN2O4S — CID 66552394

IUPAC(3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione
SMILESC[C@@]12C(=O)N(C3CCCCC3)C(=O)[C@@H]1[C@](O)(c1cccs1)C(=O)N2Cc1ccccc1Cl
InChIInChI=1S/C24H25ClN2O4S/c1-23-19(20(28)27(21(23)29)16-9-3-2-4-10-16)24(31,18-12-7-13-32-18)22(30)26(23)14-15-8-5-6-11-17(15)25/h5-8,11-13,16,19,31H,2-4,9-10,14H2,1H3/t19-,23-,24+/m0/s1
InChIKeySFSSGZOIASOJDT-WDJPJFJCSA-N
MW472.99 g/mol
LogP3.71
Rot. Bonds4

About (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione

(3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione (PubChem CID 66552394) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione.

Molecular Properties

Compound Name(3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione
PubChem CID66552394
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name(3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione
SMILESC[C@@]12C(=O)N(C3CCCCC3)C(=O)[C@@H]1[C@](O)(c1cccs1)C(=O)N2Cc1ccccc1Cl
InChIInChI=1S/C24H25ClN2O4S/c1-23-19(20(28)27(21(23)29)16-9-3-2-4-10-16)24(31,18-12-7-13-32-18)22(30)26(23)14-15-8-5-6-11-17(15)25/h5-8,11-13,16,19,31H,2-4,9-10,14H2,1H3/t19-,23-,24+/m0/s1
InChIKeySFSSGZOIASOJDT-WDJPJFJCSA-N
XLogP3.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione?
The IUPAC name of (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione (CID 66552394) is (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione.
What is the SMILES notation for (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione?
The canonical SMILES for (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione is C[C@@]12C(=O)N(C3CCCCC3)C(=O)[C@@H]1[C@](O)(c1cccs1)C(=O)N2Cc1ccccc1Cl.
What is the InChIKey of (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione?
The InChIKey is SFSSGZOIASOJDT-WDJPJFJCSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-23-19(20(28)27(21(23)29)16-9-3-2-4-10-16)24(31,18-12-7-13-32-18)22(30)26(23)14-15-8-5-6-11-17(15)25/h5-8,11-13,16,19,31H,2-4,9-10,14H2,1H3/t19-,23-,24+/m0/s1.
What are the key properties of (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione?
(3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione has a molecular weight of 472.99 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-1-[(2-chlorophenyl)methyl]-5-cyclohexyl-3-hydroxy-6a-methyl-3-thiophen-2-yl-3aH-pyrrolo[3,4-b]pyrrole-2,4,6-trione is sourced from PubChem (CID 66552394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).