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

C19H13BrClN3O2S — CID 17314103

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=S)Nc1cccnc1Cl
InChIInChI=1S/C19H13BrClN3O2S/c20-13-5-3-12(4-6-13)16-9-7-14(26-16)8-10-17(25)24-19(27)23-15-2-1-11-22-18(15)21/h1-11H,(H2,23,24,25,27)/b10-8+
InChIKeyZRLCZOSVHWOTLW-CSKARUKUSA-N
MW462.76 g/mol
LogP5.28
Rot. Bonds4

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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide (PubChem CID 17314103) has the molecular formula C19H13BrClN3O2S and a molecular weight of 462.76 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
PubChem CID17314103
Molecular FormulaC19H13BrClN3O2S
Molecular Weight462.76 g/mol
Exact Mass460.96
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=S)Nc1cccnc1Cl
InChIInChI=1S/C19H13BrClN3O2S/c20-13-5-3-12(4-6-13)16-9-7-14(26-16)8-10-17(25)24-19(27)23-15-2-1-11-22-18(15)21/h1-11H,(H2,23,24,25,27)/b10-8+
InChIKeyZRLCZOSVHWOTLW-CSKARUKUSA-N
XLogP5.28
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide
CID 17313447
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide
CID 22782163
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 22782307
(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274464
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4024687
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
N-[(2-butan-2-ylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5224357
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3426666

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide (CID 17314103) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=S)Nc1cccnc1Cl.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide?
The InChIKey is ZRLCZOSVHWOTLW-CSKARUKUSA-N. The full InChI is InChI=1S/C19H13BrClN3O2S/c20-13-5-3-12(4-6-13)16-9-7-14(26-16)8-10-17(25)24-19(27)23-15-2-1-11-22-18(15)21/h1-11H,(H2,23,24,25,27)/b10-8+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide has a molecular weight of 462.76 g/mol, XLogP of 5.28, 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-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17314103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).