ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate

C17H13ClN2O3S — CID 4268218

IUPACethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(C=C(C#N)C(N)=S)o2)ccc1Cl
InChIInChI=1S/C17H13ClN2O3S/c1-2-22-17(21)13-8-10(3-5-14(13)18)15-6-4-12(23-15)7-11(9-19)16(20)24/h3-8H,2H2,1H3,(H2,20,24)
InChIKeyYATGMHDILOKTRR-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.97
Rot. Bonds5

About ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate

ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate (PubChem CID 4268218) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
PubChem CID4268218
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Nameethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(C=C(C#N)C(N)=S)o2)ccc1Cl
InChIInChI=1S/C17H13ClN2O3S/c1-2-22-17(21)13-8-10(3-5-14(13)18)15-6-4-12(23-15)7-11(9-19)16(20)24/h3-8H,2H2,1H3,(H2,20,24)
InChIKeyYATGMHDILOKTRR-UHFFFAOYSA-N
XLogP3.97
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[5-(3-amino-2-cyano-3-oxoprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 630273
2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate
CID 50884663
(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
CID 50886202
2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
CID 50884678
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3948974
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250
5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
CID 73380513
ethyl 2-chloro-5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 6526336

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate (CID 4268218) is ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate is CCOC(=O)c1cc(-c2ccc(C=C(C#N)C(N)=S)o2)ccc1Cl.
What is the InChIKey of ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate?
The InChIKey is YATGMHDILOKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-2-22-17(21)13-8-10(3-5-14(13)18)15-6-4-12(23-15)7-11(9-19)16(20)24/h3-8H,2H2,1H3,(H2,20,24).
What are the key properties of ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate?
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate has a molecular weight of 360.82 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 4268218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).