benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide

C40H38N8O7S2 — CID 158212456

IUPACbenzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide
SMILESNNC(=O)c1ccccc1.[C-]#[N+]c1ccc(NC(C(=O)O)[C@H](C)O)c2ccsc12.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@H](C)O)c2ccsc12
InChIInChI=1S/C20H18N4O3S.C13H12N2O3S.C7H8N2O/c1-12(25)17(20(27)24-23-19(26)13-6-4-3-5-7-13)22-15-8-9-16(21-2)18-14(15)10-11-28-18;1-7(16)11(13(17)18)15-9-3-4-10(14-2)12-8(9)5-6-19-12;8-9-7(10)6-4-2-1-3-5-6/h3-12,17,22,25H,1H3,(H,23,26)(H,24,27);3-7,11,15-16H,1H3,(H,17,18);1-5H,8H2,(H,9,10)/t12-,17+;7-,11?;/m00./s1
InChIKeyGCFYIITVUIZCKC-ZJXFUAPCSA-N
MW806.93 g/mol
LogP6.06
Rot. Bonds10

About benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide

benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide (PubChem CID 158212456) has the molecular formula C40H38N8O7S2 and a molecular weight of 806.93 g/mol. Its IUPAC name is benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide.

Molecular Properties

Compound Namebenzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide
PubChem CID158212456
Molecular FormulaC40H38N8O7S2
Molecular Weight806.93 g/mol
Exact Mass806.23
IUPAC Namebenzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide
SMILESNNC(=O)c1ccccc1.[C-]#[N+]c1ccc(NC(C(=O)O)[C@H](C)O)c2ccsc12.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@H](C)O)c2ccsc12
InChIInChI=1S/C20H18N4O3S.C13H12N2O3S.C7H8N2O/c1-12(25)17(20(27)24-23-19(26)13-6-4-3-5-7-13)22-15-8-9-16(21-2)18-14(15)10-11-28-18;1-7(16)11(13(17)18)15-9-3-4-10(14-2)12-8(9)5-6-19-12;8-9-7(10)6-4-2-1-3-5-6/h3-12,17,22,25H,1H3,(H,23,26)(H,24,27);3-7,11,15-16H,1H3,(H,17,18);1-5H,8H2,(H,9,10)/t12-,17+;7-,11?;/m00./s1
InChIKeyGCFYIITVUIZCKC-ZJXFUAPCSA-N
XLogP6.06
TPSA223.86 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500806.93
LogP ≤ 56.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide 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

4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
CID 160502341
benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane
CID 160624800
azane;(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide;4-cyanobenzamide
CID 161285709
(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid
CID 59193069
N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile
CID 143851386
N-[(2S,3R)-2-(hydrazinecarbonyl)-3-hydroxybutyl]benzamide
CID 11149400
N'-(2-amino-3-methylbutanoyl)benzohydrazide
CID 82116600
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 8863407
benzohydrazide;propane
CID 90709051
benzohydrazide;molybdenum
CID 162076561
4-cyanobenzohydrazide;(2R,3R)-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanamide;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;methane
CID 161141567
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] propanoate
CID 8864955

Frequently Asked Questions

What is the IUPAC name of benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide?
The IUPAC name of benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide (CID 158212456) is benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide.
What is the SMILES notation for benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide?
The canonical SMILES for benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide is NNC(=O)c1ccccc1.[C-]#[N+]c1ccc(NC(C(=O)O)[C@H](C)O)c2ccsc12.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@H](C)O)c2ccsc12.
What is the InChIKey of benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide?
The InChIKey is GCFYIITVUIZCKC-ZJXFUAPCSA-N. The full InChI is InChI=1S/C20H18N4O3S.C13H12N2O3S.C7H8N2O/c1-12(25)17(20(27)24-23-19(26)13-6-4-3-5-7-13)22-15-8-9-16(21-2)18-14(15)10-11-28-18;1-7(16)11(13(17)18)15-9-3-4-10(14-2)12-8(9)5-6-19-12;8-9-7(10)6-4-2-1-3-5-6/h3-12,17,22,25H,1H3,(H,23,26)(H,24,27);3-7,11,15-16H,1H3,(H,17,18);1-5H,8H2,(H,9,10)/t12-,17+;7-,11?;/m00./s1.
What are the key properties of benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide?
benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide has a molecular weight of 806.93 g/mol, XLogP of 6.06, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide is sourced from PubChem (CID 158212456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).