(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide

C29H25ClN4O4S — CID 17317979

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C29H25ClN4O4S/c30-21-5-3-20(4-6-21)25-13-11-24(38-25)12-14-27(35)32-29(39)31-22-7-9-23(10-8-22)33-15-17-34(18-16-33)28(36)26-2-1-19-37-26/h1-14,19H,15-18H2,(H2,31,32,35,39)/b14-12+
InChIKeyWFLBJHLDTWZUJT-WYMLVPIESA-N
MW561.06 g/mol
LogP5.68
Rot. Bonds6

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17317979) has the molecular formula C29H25ClN4O4S and a molecular weight of 561.06 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID17317979
Molecular FormulaC29H25ClN4O4S
Molecular Weight561.06 g/mol
Exact Mass560.13
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C29H25ClN4O4S/c30-21-5-3-20(4-6-21)25-13-11-24(38-25)12-14-27(35)32-29(39)31-22-7-9-23(10-8-22)33-15-17-34(18-16-33)28(36)26-2-1-19-37-26/h1-14,19H,15-18H2,(H2,31,32,35,39)/b14-12+
InChIKeyWFLBJHLDTWZUJT-WYMLVPIESA-N
XLogP5.68
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17313460
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951983
(E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317402
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951984
(E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17318032
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4575677
(E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17334751
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334697
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 3775662
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 17358594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide (CID 17317979) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is WFLBJHLDTWZUJT-WYMLVPIESA-N. The full InChI is InChI=1S/C29H25ClN4O4S/c30-21-5-3-20(4-6-21)25-13-11-24(38-25)12-14-27(35)32-29(39)31-22-7-9-23(10-8-22)33-15-17-34(18-16-33)28(36)26-2-1-19-37-26/h1-14,19H,15-18H2,(H2,31,32,35,39)/b14-12+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 561.06 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17317979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).