(Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one

C21H25N3O2S — CID 167484832

IUPAC(Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCOc1cccc(-c2ccccc2C2CCCN2C(=O)/C(SN)=C(\C)N)c1
InChIInChI=1S/C21H25N3O2S/c1-14(22)20(27-23)21(25)24-12-6-11-19(24)18-10-4-3-9-17(18)15-7-5-8-16(13-15)26-2/h3-5,7-10,13,19H,6,11-12,22-23H2,1-2H3/b20-14-
InChIKeySTECLFSNULNTQG-ZHZULCJRSA-N
MW383.52 g/mol
LogP3.82
Rot. Bonds5

About (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one

(Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 167484832) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID167484832
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCOc1cccc(-c2ccccc2C2CCCN2C(=O)/C(SN)=C(\C)N)c1
InChIInChI=1S/C21H25N3O2S/c1-14(22)20(27-23)21(25)24-12-6-11-19(24)18-10-4-3-9-17(18)15-7-5-8-16(13-15)26-2/h3-5,7-10,13,19H,6,11-12,22-23H2,1-2H3/b20-14-
InChIKeySTECLFSNULNTQG-ZHZULCJRSA-N
XLogP3.82
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one
CID 167484654
[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 167484817
(2S)-N-(3-methoxyphenyl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 51856233
[2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 46266458
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 116676267
[4-(2-chloro-4-methoxyphenyl)phenyl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 166659086
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
cyclopropyl-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 55526600
3-(2,5-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 55888907

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one (CID 167484832) is (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one is COc1cccc(-c2ccccc2C2CCCN2C(=O)/C(SN)=C(\C)N)c1.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is STECLFSNULNTQG-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14(22)20(27-23)21(25)24-12-6-11-19(24)18-10-4-3-9-17(18)15-7-5-8-16(13-15)26-2/h3-5,7-10,13,19H,6,11-12,22-23H2,1-2H3/b20-14-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one?
(Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 383.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167484832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).