methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate

C18H23N5O4S — CID 70060363

IUPACmethyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate
SMILESCOC(=O)CCC1(NC(=O)CNC(=O)c2cccc(/N=C/NN)c2)C=CSC1
InChIInChI=1S/C18H23N5O4S/c1-27-16(25)5-6-18(7-8-28-11-18)23-15(24)10-20-17(26)13-3-2-4-14(9-13)21-12-22-19/h2-4,7-9,12H,5-6,10-11,19H2,1H3,(H,20,26)(H,21,22)(H,23,24)
InChIKeyUGBLJNLNOARQMF-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.61
Rot. Bonds9

About methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate

methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate (PubChem CID 70060363) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate
PubChem CID70060363
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Namemethyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate
SMILESCOC(=O)CCC1(NC(=O)CNC(=O)c2cccc(/N=C/NN)c2)C=CSC1
InChIInChI=1S/C18H23N5O4S/c1-27-16(25)5-6-18(7-8-28-11-18)23-15(24)10-20-17(26)13-3-2-4-14(9-13)21-12-22-19/h2-4,7-9,12H,5-6,10-11,19H2,1H3,(H,20,26)(H,21,22)(H,23,24)
InChIKeyUGBLJNLNOARQMF-UHFFFAOYSA-N
XLogP0.61
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 70059406
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
CID 70059593
[2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 70203017
4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate
CID 154493779
3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567
2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
CID 174397633
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105
ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
CID 70211012
3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162319975

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate?
The IUPAC name of methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate (CID 70060363) is methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate?
The canonical SMILES for methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate is COC(=O)CCC1(NC(=O)CNC(=O)c2cccc(/N=C/NN)c2)C=CSC1.
What is the InChIKey of methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate?
The InChIKey is UGBLJNLNOARQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-27-16(25)5-6-18(7-8-28-11-18)23-15(24)10-20-17(26)13-3-2-4-14(9-13)21-12-22-19/h2-4,7-9,12H,5-6,10-11,19H2,1H3,(H,20,26)(H,21,22)(H,23,24).
What are the key properties of methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate?
methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate has a molecular weight of 405.48 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate is sourced from PubChem (CID 70060363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).