(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide

C20H15Cl2N3O2S — CID 22779611

IUPAC(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)NCc1cccnc1
InChIInChI=1S/C20H15Cl2N3O2S/c21-14-3-6-16(17(22)10-14)18-7-4-15(27-18)5-8-19(26)25-20(28)24-12-13-2-1-9-23-11-13/h1-11H,12H2,(H2,24,25,26,28)/b8-5+
InChIKeyFKQLPYNFQKIPNP-VMPITWQZSA-N
MW432.33 g/mol
LogP4.85
Rot. Bonds5

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide (PubChem CID 22779611) has the molecular formula C20H15Cl2N3O2S and a molecular weight of 432.33 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
PubChem CID22779611
Molecular FormulaC20H15Cl2N3O2S
Molecular Weight432.33 g/mol
Exact Mass431.03
IUPAC Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)NCc1cccnc1
InChIInChI=1S/C20H15Cl2N3O2S/c21-14-3-6-16(17(22)10-14)18-7-4-15(27-18)5-8-19(26)25-20(28)24-12-13-2-1-9-23-11-13/h1-11H,12H2,(H2,24,25,26,28)/b8-5+
InChIKeyFKQLPYNFQKIPNP-VMPITWQZSA-N
XLogP4.85
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 54.85
H-Bond Donors ≤ 52
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

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 1363916
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 1363914
(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-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17315148
2-chloro-5-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17113954
2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17315074
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17103641
(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-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316551
(E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316560
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 6112594
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315052

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide (CID 22779611) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)NCc1cccnc1.
What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide?
The InChIKey is FKQLPYNFQKIPNP-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2S/c21-14-3-6-16(17(22)10-14)18-7-4-15(27-18)5-8-19(26)25-20(28)24-12-13-2-1-9-23-11-13/h1-11H,12H2,(H2,24,25,26,28)/b8-5+.
What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide?
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide has a molecular weight of 432.33 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 22779611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).