3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C28H21Cl2N3O3S — CID 21169601

IUPAC3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)o2)cc1Cl
InChIInChI=1S/C28H21Cl2N3O3S/c1-17-5-6-18(16-24(17)30)25-13-11-23(36-25)12-14-26(34)33-28(37)32-22-9-7-21(8-10-22)31-27(35)19-3-2-4-20(29)15-19/h2-16H,1H3,(H,31,35)(H2,32,33,34,37)/b14-12+
InChIKeyMPERDWIHWOMZEF-WYMLVPIESA-N
MW550.47 g/mol
LogP7.34
Rot. Bonds6

About 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide

3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 21169601) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID21169601
Molecular FormulaC28H21Cl2N3O3S
Molecular Weight550.47 g/mol
Exact Mass549.07
IUPAC Name3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)o2)cc1Cl
InChIInChI=1S/C28H21Cl2N3O3S/c1-17-5-6-18(16-24(17)30)25-13-11-23(36-25)12-14-26(34)33-28(37)32-22-9-7-21(8-10-22)31-27(35)19-3-2-4-20(29)15-19/h2-16H,1H3,(H,31,35)(H2,32,33,34,37)/b14-12+
InChIKeyMPERDWIHWOMZEF-WYMLVPIESA-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-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
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]-2-methylbenzamide
CID 21168254
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
(E)-N-[(4-butan-2-ylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22782880
(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 51617567
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 21167590
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 23098096

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 21169601) is 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)o2)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is MPERDWIHWOMZEF-WYMLVPIESA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-17-5-6-18(16-24(17)30)25-13-11-23(36-25)12-14-26(34)33-28(37)32-22-9-7-21(8-10-22)31-27(35)19-3-2-4-20(29)15-19/h2-16H,1H3,(H,31,35)(H2,32,33,34,37)/b14-12+.
What are the key properties of 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]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 3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 21169601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).