2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide

C26H24ClN3O4S — CID 43888066

IUPAC2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIInChI=1S/C26H24ClN3O4S/c1-17(34-23-10-6-4-8-21(23)27)25(32)28-19-12-14-20(15-13-19)29-26(35)30-24(31)16-11-18-7-3-5-9-22(18)33-2/h3-17H,1-2H3,(H,28,32)(H2,29,30,31,35)/b16-11+
InChIKeyJFMZNYNZRYZWEX-LFIBNONCSA-N
MW510.02 g/mol
LogP5.28
Rot. Bonds8

About 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide

2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide (PubChem CID 43888066) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
PubChem CID43888066
Molecular FormulaC26H24ClN3O4S
Molecular Weight510.02 g/mol
Exact Mass509.12
IUPAC Name2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIInChI=1S/C26H24ClN3O4S/c1-17(34-23-10-6-4-8-21(23)27)25(32)28-19-12-14-20(15-13-19)29-26(35)30-24(31)16-11-18-7-3-5-9-22(18)33-2/h3-17H,1-2H3,(H,28,32)(H2,29,30,31,35)/b16-11+
InChIKeyJFMZNYNZRYZWEX-LFIBNONCSA-N
XLogP5.28
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54788248
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide
CID 43888109
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43888041
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide (CID 43888066) is 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide is COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide?
The InChIKey is JFMZNYNZRYZWEX-LFIBNONCSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-17(34-23-10-6-4-8-21(23)27)25(32)28-19-12-14-20(15-13-19)29-26(35)30-24(31)16-11-18-7-3-5-9-22(18)33-2/h3-17H,1-2H3,(H,28,32)(H2,29,30,31,35)/b16-11+.
What are the key properties of 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide?
2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide has a molecular weight of 510.02 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide is sourced from PubChem (CID 43888066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).