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

C24H17ClN2O3S — CID 22782307

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc2c(O)cccc12
InChIInChI=1S/C24H17ClN2O3S/c25-16-9-7-15(8-10-16)22-13-11-17(30-22)12-14-23(29)27-24(31)26-20-5-1-4-19-18(20)3-2-6-21(19)28/h1-14,28H,(H2,26,27,29,31)/b14-12+
InChIKeyACUILYPUQHLETB-WYMLVPIESA-N
MW448.93 g/mol
LogP5.99
Rot. Bonds4

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide (PubChem CID 22782307) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
PubChem CID22782307
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc2c(O)cccc12
InChIInChI=1S/C24H17ClN2O3S/c25-16-9-7-15(8-10-16)22-13-11-17(30-22)12-14-23(29)27-24(31)26-20-5-1-4-19-18(20)3-2-6-21(19)28/h1-14,28H,(H2,26,27,29,31)/b14-12+
InChIKeyACUILYPUQHLETB-WYMLVPIESA-N
XLogP5.99
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.99
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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
N-[(2-butan-2-ylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5224357
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3426666
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3270147
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 3996402
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
CID 17314103
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 6112594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide (CID 22782307) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc2c(O)cccc12.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide?
The InChIKey is ACUILYPUQHLETB-WYMLVPIESA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c25-16-9-7-15(8-10-16)22-13-11-17(30-22)12-14-23(29)27-24(31)26-20-5-1-4-19-18(20)3-2-6-21(19)28/h1-14,28H,(H2,26,27,29,31)/b14-12+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide has a molecular weight of 448.93 g/mol, XLogP of 5.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 22782307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).