(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide

C24H18BrN3O2S — CID 17313447

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide
SMILESCc1ccc2cccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)c2n1
InChIInChI=1S/C24H18BrN3O2S/c1-15-5-6-17-3-2-4-20(23(17)26-15)27-24(31)28-22(29)14-12-19-11-13-21(30-19)16-7-9-18(25)10-8-16/h2-14H,1H3,(H2,27,28,29,31)/b14-12+
InChIKeyBGNLAKIPLWALEQ-WYMLVPIESA-N
MW492.40 g/mol
LogP6.09
Rot. Bonds4

About (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide

(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide (PubChem CID 17313447) has the molecular formula C24H18BrN3O2S and a molecular weight of 492.40 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide
PubChem CID17313447
Molecular FormulaC24H18BrN3O2S
Molecular Weight492.40 g/mol
Exact Mass491.03
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide
SMILESCc1ccc2cccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)c2n1
InChIInChI=1S/C24H18BrN3O2S/c1-15-5-6-17-3-2-4-20(23(17)26-15)27-24(31)28-22(29)14-12-19-11-13-21(30-19)16-7-9-18(25)10-8-16/h2-14H,1H3,(H2,27,28,29,31)/b14-12+
InChIKeyBGNLAKIPLWALEQ-WYMLVPIESA-N
XLogP6.09
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 56.09
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-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
CID 17314103
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide
CID 22782163
(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274464
(E)-N-[(2-methylquinolin-8-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1114505
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 22782307
(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17099085
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-N-[(2-hydroxynaphthalen-1-yl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17314022
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 1352340

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide (CID 17313447) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide is Cc1ccc2cccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)c2n1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide?
The InChIKey is BGNLAKIPLWALEQ-WYMLVPIESA-N. The full InChI is InChI=1S/C24H18BrN3O2S/c1-15-5-6-17-3-2-4-20(23(17)26-15)27-24(31)28-22(29)14-12-19-11-13-21(30-19)16-7-9-18(25)10-8-16/h2-14H,1H3,(H2,27,28,29,31)/b14-12+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide has a molecular weight of 492.40 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17313447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).