(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide

C24H23N3O4S — CID 17227671

IUPAC(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C24H23N3O4S/c1-2-30-19-13-10-17(11-14-19)12-15-22(28)25-24(32)27-26-23(29)16-31-21-9-5-7-18-6-3-4-8-20(18)21/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,32)/b15-12+
InChIKeyJTDWPMQKVNDFMK-NTCAYCPXSA-N
MW449.53 g/mol
LogP3.35
Rot. Bonds7

About (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 17227671) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
PubChem CID17227671
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C24H23N3O4S/c1-2-30-19-13-10-17(11-14-19)12-15-22(28)25-24(32)27-26-23(29)16-31-21-9-5-7-18-6-3-4-8-20(18)21/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,32)/b15-12+
InChIKeyJTDWPMQKVNDFMK-NTCAYCPXSA-N
XLogP3.35
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117503
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 5188151
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
(E)-3-(4-ethoxyphenyl)-N-[[(2-methoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17227688
(E)-3-(4-ethoxyphenyl)-N'-(2-naphthalen-1-ylacetyl)prop-2-enehydrazide
CID 17227282
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 9471919
(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6129417
(E)-3-(4-chlorophenyl)-N'-(2-naphthalen-1-yloxyacetyl)prop-2-enehydrazide
CID 17195601
(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227686
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17227225

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide (CID 17227671) is (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cccc3ccccc23)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is JTDWPMQKVNDFMK-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-2-30-19-13-10-17(11-14-19)12-15-22(28)25-24(32)27-26-23(29)16-31-21-9-5-7-18-6-3-4-8-20(18)21/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,32)/b15-12+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 449.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17227671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).