4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid

C25H31NO3S — CID 19378696

IUPAC4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2ccccc2SCCCC(=O)O)cc1C
InChIInChI=1S/C25H31NO3S/c1-3-4-5-9-21-15-13-20(18-19(21)2)14-16-24(27)26-22-10-6-7-11-23(22)30-17-8-12-25(28)29/h6-7,10-11,13-16,18H,3-5,8-9,12,17H2,1-2H3,(H,26,27)(H,28,29)/b16-14+
InChIKeyXLHUVPNDJGRYIS-JQIJEIRASA-N
MW425.59 g/mol
LogP6.34
Rot. Bonds12

About 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid

4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid (PubChem CID 19378696) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid
PubChem CID19378696
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Name4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2ccccc2SCCCC(=O)O)cc1C
InChIInChI=1S/C25H31NO3S/c1-3-4-5-9-21-15-13-20(18-19(21)2)14-16-24(27)26-22-10-6-7-11-23(22)30-17-8-12-25(28)29/h6-7,10-11,13-16,18H,3-5,8-9,12,17H2,1-2H3,(H,26,27)(H,28,29)/b16-14+
InChIKeyXLHUVPNDJGRYIS-JQIJEIRASA-N
XLogP6.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide chloride
CID 71296942
(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride
CID 23581800
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 67806254
(E)-N-[2-(2-phenoxyethylsulfanyl)phenyl]-3-phenylprop-2-enamide
CID 25112017
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
CID 18795733
(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide
CID 6441423
4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid
CID 10110400
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 60607360
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid (CID 19378696) is 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid is CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2SCCCC(=O)O)cc1C.
What is the InChIKey of 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid?
The InChIKey is XLHUVPNDJGRYIS-JQIJEIRASA-N. The full InChI is InChI=1S/C25H31NO3S/c1-3-4-5-9-21-15-13-20(18-19(21)2)14-16-24(27)26-22-10-6-7-11-23(22)30-17-8-12-25(28)29/h6-7,10-11,13-16,18H,3-5,8-9,12,17H2,1-2H3,(H,26,27)(H,28,29)/b16-14+.
What are the key properties of 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid?
4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid has a molecular weight of 425.59 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 19378696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).