(3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol

C21H23N3O3S — CID 144857347

IUPAC(3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol
SMILESCS.Cc1ccc(N2C(=O)[C@@H]3[C@@H](CN[C@H]3C(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19N3O3.CH4S/c1-12-7-9-14(10-8-12)23-19(25)15-11-21-17(16(15)20(23)26)18(24)22-13-5-3-2-4-6-13;1-2/h2-10,15-17,21H,11H2,1H3,(H,22,24);2H,1H3/t15-,16-,17-;/m1./s1
InChIKeyITCYWJFRALYJCU-UATJXVQHSA-N
MW397.50 g/mol
LogP2.26
Rot. Bonds3

About (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol

(3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol (PubChem CID 144857347) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol.

Molecular Properties

Compound Name(3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol
PubChem CID144857347
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol
SMILESCS.Cc1ccc(N2C(=O)[C@@H]3[C@@H](CN[C@H]3C(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19N3O3.CH4S/c1-12-7-9-14(10-8-12)23-19(25)15-11-21-17(16(15)20(23)26)18(24)22-13-5-3-2-4-6-13;1-2/h2-10,15-17,21H,11H2,1H3,(H,22,24);2H,1H3/t15-,16-,17-;/m1./s1
InChIKeyITCYWJFRALYJCU-UATJXVQHSA-N
XLogP2.26
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol?
The IUPAC name of (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol (CID 144857347) is (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol.
What is the SMILES notation for (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol?
The canonical SMILES for (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol is CS.Cc1ccc(N2C(=O)[C@@H]3[C@@H](CN[C@H]3C(=O)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol?
The InChIKey is ITCYWJFRALYJCU-UATJXVQHSA-N. The full InChI is InChI=1S/C20H19N3O3.CH4S/c1-12-7-9-14(10-8-12)23-19(25)15-11-21-17(16(15)20(23)26)18(24)22-13-5-3-2-4-6-13;1-2/h2-10,15-17,21H,11H2,1H3,(H,22,24);2H,1H3/t15-,16-,17-;/m1./s1.
What are the key properties of (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol?
(3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol has a molecular weight of 397.50 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-5-(4-methylphenyl)-4,6-dioxo-N-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide;methanethiol is sourced from PubChem (CID 144857347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).