(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

C20H20ClN3O4S — CID 17227638

IUPAC(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3O4S/c1-2-27-16-8-3-14(4-9-16)5-12-18(25)22-20(29)24-23-19(26)13-28-17-10-6-15(21)7-11-17/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,29)/b12-5+
InChIKeyBLLLTQWRFYHHJZ-LFYBBSHMSA-N
MW433.92 g/mol
LogP2.85
Rot. Bonds7

About (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17227638) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID17227638
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3O4S/c1-2-27-16-8-3-14(4-9-16)5-12-18(25)22-20(29)24-23-19(26)13-28-17-10-6-15(21)7-11-17/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,29)/b12-5+
InChIKeyBLLLTQWRFYHHJZ-LFYBBSHMSA-N
XLogP2.85
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.85
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)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227694
(E)-3-(4-chlorophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17195854
(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 17227671
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6123647
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426
(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227686
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 17227638) is (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is BLLLTQWRFYHHJZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-2-27-16-8-3-14(4-9-16)5-12-18(25)22-20(29)24-23-19(26)13-28-17-10-6-15(21)7-11-17/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,29)/b12-5+.
What are the key properties of (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 433.92 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17227638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).