3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide

C24H21Cl2N3O2S — CID 3496669

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C24H21Cl2N3O2S/c25-17-5-3-16(4-6-17)22-11-8-19(31-22)9-12-23(30)28-24(32)27-18-7-10-21(20(26)15-18)29-13-1-2-14-29/h3-12,15H,1-2,13-14H2,(H2,27,28,30,32)
InChIKeyKWEFJNCACDJVEN-UHFFFAOYSA-N
MW486.42 g/mol
LogP6.38
Rot. Bonds5

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 3496669) has the molecular formula C24H21Cl2N3O2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
PubChem CID3496669
Molecular FormulaC24H21Cl2N3O2S
Molecular Weight486.42 g/mol
Exact Mass485.07
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C24H21Cl2N3O2S/c25-17-5-3-16(4-6-17)22-11-8-19(31-22)9-12-23(30)28-24(32)27-18-7-10-21(20(26)15-18)29-13-1-2-14-29/h3-12,15H,1-2,13-14H2,(H2,27,28,30,32)
InChIKeyKWEFJNCACDJVEN-UHFFFAOYSA-N
XLogP6.38
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336141
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21169973
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317728
(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317591
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 22781365
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317806
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951983
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-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 26020570
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 17115713
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide (CID 3496669) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is KWEFJNCACDJVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S/c25-17-5-3-16(4-6-17)22-11-8-19(31-22)9-12-23(30)28-24(32)27-18-7-10-21(20(26)15-18)29-13-1-2-14-29/h3-12,15H,1-2,13-14H2,(H2,27,28,30,32).
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 486.42 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3496669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).