4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid

C22H23ClN6O3S — CID 68736462

IUPAC4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid
SMILESCSCCC(CNc1ccc(C(=O)O)cc1)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C22H23ClN6O3S/c1-33-11-10-19(13-24-18-6-2-15(3-7-18)22(31)32)26-21(30)9-4-16-12-17(23)5-8-20(16)29-14-25-27-28-29/h2-9,12,14,19,24H,10-11,13H2,1H3,(H,26,30)(H,31,32)/b9-4+
InChIKeyXDKWYBQONBMNCR-RUDMXATFSA-N
MW486.99 g/mol
LogP3.38
Rot. Bonds11

About 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid (PubChem CID 68736462) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid
PubChem CID68736462
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Name4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid
SMILESCSCCC(CNc1ccc(C(=O)O)cc1)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C22H23ClN6O3S/c1-33-11-10-19(13-24-18-6-2-15(3-7-18)22(31)32)26-21(30)9-4-16-12-17(23)5-8-20(16)29-14-25-27-28-29/h2-9,12,14,19,24H,10-11,13H2,1H3,(H,26,30)(H,31,32)/b9-4+
InChIKeyXDKWYBQONBMNCR-RUDMXATFSA-N
XLogP3.38
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid
CID 68735393
4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid
CID 68736645
4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402175
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide
CID 138492682
methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]methyl]carbamate
CID 68734978
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]amino]benzoic acid
CID 166634137
methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylsulfanylpropyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
CID 66698399
3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid
CID 68737529
4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402213
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]benzoic acid
CID 59402161
2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate
CID 173106023

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid (CID 68736462) is 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid is CSCCC(CNc1ccc(C(=O)O)cc1)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid?
The InChIKey is XDKWYBQONBMNCR-RUDMXATFSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-33-11-10-19(13-24-18-6-2-15(3-7-18)22(31)32)26-21(30)9-4-16-12-17(23)5-8-20(16)29-14-25-27-28-29/h2-9,12,14,19,24H,10-11,13H2,1H3,(H,26,30)(H,31,32)/b9-4+.
What are the key properties of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid?
4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid has a molecular weight of 486.99 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid is sourced from PubChem (CID 68736462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).