(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

C23H18Cl3N3O3S — CID 17317204

IUPAC(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1
InChIInChI=1S/C23H18Cl3N3O3S/c1-2-21(30)27-14-4-8-17(25)19(12-14)28-23(33)29-22(31)10-6-15-5-9-20(32-15)16-7-3-13(24)11-18(16)26/h3-12H,2H2,1H3,(H,27,30)(H2,28,29,31,33)/b10-6+
InChIKeyOPFKNFRYXSRSDV-UXBLZVDNSA-N
MW522.84 g/mol
LogP6.78
Rot. Bonds6

About (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17317204) has the molecular formula C23H18Cl3N3O3S and a molecular weight of 522.84 g/mol. Its IUPAC name is (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17317204
Molecular FormulaC23H18Cl3N3O3S
Molecular Weight522.84 g/mol
Exact Mass521.01
IUPAC Name(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1
InChIInChI=1S/C23H18Cl3N3O3S/c1-2-21(30)27-14-4-8-17(25)19(12-14)28-23(33)29-22(31)10-6-15-5-9-20(32-15)16-7-3-13(24)11-18(16)26/h3-12H,2H2,1H3,(H,27,30)(H2,28,29,31,33)/b10-6+
InChIKeyOPFKNFRYXSRSDV-UXBLZVDNSA-N
XLogP6.78
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 56.78
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

2-chloro-5-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17113954
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]prop-2-enamide
CID 17113950
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17113915
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17317013
2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17315074
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17103641
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317728
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 6112594
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3933108
(E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315137

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17317204) is (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1.
What is the InChIKey of (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is OPFKNFRYXSRSDV-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H18Cl3N3O3S/c1-2-21(30)27-14-4-8-17(25)19(12-14)28-23(33)29-22(31)10-6-15-5-9-20(32-15)16-7-3-13(24)11-18(16)26/h3-12H,2H2,1H3,(H,27,30)(H2,28,29,31,33)/b10-6+.
What are the key properties of (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 522.84 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17317204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).