(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide

C26H25N3O5S — CID 17231628

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1OC
InChIInChI=1S/C26H25N3O5S/c1-32-22-13-11-18(15-23(22)33-2)12-14-24(30)29-26(35)28-20-8-6-7-19(16-20)27-25(31)17-34-21-9-4-3-5-10-21/h3-16H,17H2,1-2H3,(H,27,31)(H2,28,29,30,35)/b14-12+
InChIKeyKYDKIJRQNCPWPD-WYMLVPIESA-N
MW491.57 g/mol
LogP4.25
Rot. Bonds9

About (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17231628) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide
PubChem CID17231628
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1OC
InChIInChI=1S/C26H25N3O5S/c1-32-22-13-11-18(15-23(22)33-2)12-14-24(30)29-26(35)28-20-8-6-7-19(16-20)27-25(31)17-34-21-9-4-3-5-10-21/h3-16H,17H2,1-2H3,(H,27,31)(H2,28,29,30,35)/b14-12+
InChIKeyKYDKIJRQNCPWPD-WYMLVPIESA-N
XLogP4.25
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17223157
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 54788566
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46762156
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3622606

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide (CID 17231628) is (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is KYDKIJRQNCPWPD-WYMLVPIESA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-32-22-13-11-18(15-23(22)33-2)12-14-24(30)29-26(35)28-20-8-6-7-19(16-20)27-25(31)17-34-21-9-4-3-5-10-21/h3-16H,17H2,1-2H3,(H,27,31)(H2,28,29,30,35)/b14-12+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 491.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17231628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).