(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide

C23H24BrN3OS — CID 92850988

IUPAC(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
SMILESCc1cc(/C=N\NC(=O)[C@@H](C)SCc2ccccc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C23H24BrN3OS/c1-16-12-20(17(2)27(16)22-11-7-10-21(24)13-22)14-25-26-23(28)18(3)29-15-19-8-5-4-6-9-19/h4-14,18H,15H2,1-3H3,(H,26,28)/b25-14-/t18-/m1/s1
InChIKeyMGTDFJHCCKNSQE-DBXOKZBGSA-N
MW470.44 g/mol
LogP5.63
Rot. Bonds7

About (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide

(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide (PubChem CID 92850988) has the molecular formula C23H24BrN3OS and a molecular weight of 470.44 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
PubChem CID92850988
Molecular FormulaC23H24BrN3OS
Molecular Weight470.44 g/mol
Exact Mass469.08
IUPAC Name(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
SMILESCc1cc(/C=N\NC(=O)[C@@H](C)SCc2ccccc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C23H24BrN3OS/c1-16-12-20(17(2)27(16)22-11-7-10-21(24)13-22)14-25-26-23(28)18(3)29-15-19-8-5-4-6-9-19/h4-14,18H,15H2,1-3H3,(H,26,28)/b25-14-/t18-/m1/s1
InChIKeyMGTDFJHCCKNSQE-DBXOKZBGSA-N
XLogP5.63
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 94837998
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
CID 92851081
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 92850684
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837974
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
2-benzylsulfanyl-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94838517
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 5443233
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 98057923
(2R)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94838542

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide (CID 92850988) is (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide is Cc1cc(/C=N\NC(=O)[C@@H](C)SCc2ccccc2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?
The InChIKey is MGTDFJHCCKNSQE-DBXOKZBGSA-N. The full InChI is InChI=1S/C23H24BrN3OS/c1-16-12-20(17(2)27(16)22-11-7-10-21(24)13-22)14-25-26-23(28)18(3)29-15-19-8-5-4-6-9-19/h4-14,18H,15H2,1-3H3,(H,26,28)/b25-14-/t18-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide has a molecular weight of 470.44 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide is sourced from PubChem (CID 92850988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).