(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide

C23H19Cl2N3O3S — CID 17114339

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1
InChIInChI=1S/C23H19Cl2N3O3S/c1-2-21(29)26-17-4-3-5-18(13-17)27-23(32)28-22(30)9-7-19-6-8-20(31-19)14-10-15(24)12-16(25)11-14/h3-13H,2H2,1H3,(H,26,29)(H2,27,28,30,32)/b9-7+
InChIKeyMUKQCWRLJCWMLA-VQHVLOKHSA-N
MW488.40 g/mol
LogP6.13
Rot. Bonds6

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17114339) has the molecular formula C23H19Cl2N3O3S and a molecular weight of 488.40 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17114339
Molecular FormulaC23H19Cl2N3O3S
Molecular Weight488.40 g/mol
Exact Mass487.05
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1
InChIInChI=1S/C23H19Cl2N3O3S/c1-2-21(29)26-17-4-3-5-18(13-17)27-23(32)28-22(30)9-7-19-6-8-20(31-19)14-10-15(24)12-16(25)11-14/h3-13H,2H2,1H3,(H,26,29)(H2,27,28,30,32)/b9-7+
InChIKeyMUKQCWRLJCWMLA-VQHVLOKHSA-N
XLogP6.13
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315804
N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
CID 17315703
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 23098096
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
(E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315627
(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317591
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317204
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17315686

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide (CID 17114339) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is MUKQCWRLJCWMLA-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3S/c1-2-21(29)26-17-4-3-5-18(13-17)27-23(32)28-22(30)9-7-19-6-8-20(31-19)14-10-15(24)12-16(25)11-14/h3-13H,2H2,1H3,(H,26,29)(H2,27,28,30,32)/b9-7+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 488.40 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17114339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).