4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid

C25H25N3O3S3 — CID 20623821

IUPAC4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(CNC(=S)Sc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C25H25N3O3S3/c1-33-13-11-22(24(30)31)28-23(29)20-10-9-17(14-21(20)18-6-3-2-4-7-18)15-27-25(32)34-19-8-5-12-26-16-19/h2-10,12,14,16,22H,11,13,15H2,1H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyPURIGCMKSHMGSY-UHFFFAOYSA-N
MW511.69 g/mol
LogP4.85
Rot. Bonds10

About 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid (PubChem CID 20623821) has the molecular formula C25H25N3O3S3 and a molecular weight of 511.69 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
PubChem CID20623821
Molecular FormulaC25H25N3O3S3
Molecular Weight511.69 g/mol
Exact Mass511.11
IUPAC Name4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(CNC(=S)Sc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C25H25N3O3S3/c1-33-13-11-22(24(30)31)28-23(29)20-10-9-17(14-21(20)18-6-3-2-4-7-18)15-27-25(32)34-19-8-5-12-26-16-19/h2-10,12,14,16,22H,11,13,15H2,1H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyPURIGCMKSHMGSY-UHFFFAOYSA-N
XLogP4.85
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59949591
lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224846
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
CID 23436556
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70151510
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
CID 54192764

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid (CID 20623821) is 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid is CSCCC(NC(=O)c1ccc(CNC(=S)Sc2cccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid?
The InChIKey is PURIGCMKSHMGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S3/c1-33-13-11-22(24(30)31)28-23(29)20-10-9-17(14-21(20)18-6-3-2-4-7-18)15-27-25(32)34-19-8-5-12-26-16-19/h2-10,12,14,16,22H,11,13,15H2,1H3,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid has a molecular weight of 511.69 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 20623821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).