N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide

C28H21Cl2N3O3S — CID 5240097

IUPACN-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C28H21Cl2N3O3S/c1-17-16-19(10-13-23(17)32-27(35)18-6-3-2-4-7-18)31-28(37)33-25(34)15-12-20-11-14-24(36-20)21-8-5-9-22(29)26(21)30/h2-16H,1H3,(H,32,35)(H2,31,33,34,37)
InChIKeyAIUCRIFHDQPLHE-UHFFFAOYSA-N
MW550.47 g/mol
LogP7.34
Rot. Bonds6

About N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide

N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide (PubChem CID 5240097) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide
PubChem CID5240097
Molecular FormulaC28H21Cl2N3O3S
Molecular Weight550.47 g/mol
Exact Mass549.07
IUPAC NameN-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C28H21Cl2N3O3S/c1-17-16-19(10-13-23(17)32-27(35)18-6-3-2-4-7-18)31-28(37)33-25(34)15-12-20-11-14-24(36-20)21-8-5-9-22(29)26(21)30/h2-16H,1H3,(H,32,35)(H2,31,33,34,37)
InChIKeyAIUCRIFHDQPLHE-UHFFFAOYSA-N
XLogP7.34
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 57.34
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-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4264015
N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]benzamide
CID 17117580
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide
CID 3910951
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 3996402
N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide
CID 5202888
2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17103608
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide
CID 17103606
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 3951919
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-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4574364
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4694940

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide?
The IUPAC name of N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide (CID 5240097) is N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide.
What is the SMILES notation for N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide?
The canonical SMILES for N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide is Cc1cc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)ccc1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide?
The InChIKey is AIUCRIFHDQPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-17-16-19(10-13-23(17)32-27(35)18-6-3-2-4-7-18)31-28(37)33-25(34)15-12-20-11-14-24(36-20)21-8-5-9-22(29)26(21)30/h2-16H,1H3,(H,32,35)(H2,31,33,34,37).
What are the key properties of N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide?
N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide has a molecular weight of 550.47 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide is sourced from PubChem (CID 5240097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).