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

C20H14Cl2N2O3S — CID 3996402

IUPAC3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1O
InChIInChI=1S/C20H14Cl2N2O3S/c21-14-5-3-4-13(19(14)22)17-10-8-12(27-17)9-11-18(26)24-20(28)23-15-6-1-2-7-16(15)25/h1-11,25H,(H2,23,24,26,28)
InChIKeyHPDPCUMMTIHTIH-UHFFFAOYSA-N
MW433.32 g/mol
LogP5.49
Rot. Bonds4

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 3996402) has the molecular formula C20H14Cl2N2O3S and a molecular weight of 433.32 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID3996402
Molecular FormulaC20H14Cl2N2O3S
Molecular Weight433.32 g/mol
Exact Mass432.01
IUPAC Name3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1O
InChIInChI=1S/C20H14Cl2N2O3S/c21-14-5-3-4-13(19(14)22)17-10-8-12(27-17)9-11-18(26)24-20(28)23-15-6-1-2-7-16(15)25/h1-11,25H,(H2,23,24,26,28)
InChIKeyHPDPCUMMTIHTIH-UHFFFAOYSA-N
XLogP5.49
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17103608
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4531416
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide
CID 3681523
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3349871
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17113915
(E)-N-carbamothioyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 132591100
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 3646960
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide
CID 5217579
N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4264015
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide
CID 3910951
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide
CID 17103606
N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide
CID 5202888

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide (CID 3996402) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1O.
What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is HPDPCUMMTIHTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3S/c21-14-5-3-4-13(19(14)22)17-10-8-12(27-17)9-11-18(26)24-20(28)23-15-6-1-2-7-16(15)25/h1-11,25H,(H2,23,24,26,28).
What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 433.32 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3996402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).