2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide

C14H11N3O3S2 — CID 3444453

IUPAC2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
SMILESN#CC(=Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(N)=S
InChIInChI=1S/C14H11N3O3S2/c15-8-10(14(16)21)7-11-3-6-13(20-11)9-1-4-12(5-2-9)22(17,18)19/h1-7H,(H2,16,21)(H2,17,18,19)
InChIKeyLPTDKZFNDFNCOR-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.79
Rot. Bonds4

About 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide

2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide (PubChem CID 3444453) has the molecular formula C14H11N3O3S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
PubChem CID3444453
Molecular FormulaC14H11N3O3S2
Molecular Weight333.39 g/mol
Exact Mass333.02
IUPAC Name2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
SMILESN#CC(=Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(N)=S
InChIInChI=1S/C14H11N3O3S2/c15-8-10(14(16)21)7-11-3-6-13(20-11)9-1-4-12(5-2-9)22(17,18)19/h1-7H,(H2,16,21)(H2,17,18,19)
InChIKeyLPTDKZFNDFNCOR-UHFFFAOYSA-N
XLogP1.79
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid
CID 50885714
5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
CID 73380513
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 1070895
3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
CID 2803974
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 6384496
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
CID 700338
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide (CID 3444453) is 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide is N#CC(=Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(N)=S.
What is the InChIKey of 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide?
The InChIKey is LPTDKZFNDFNCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2/c15-8-10(14(16)21)7-11-3-6-13(20-11)9-1-4-12(5-2-9)22(17,18)19/h1-7H,(H2,16,21)(H2,17,18,19).
What are the key properties of 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide?
2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide has a molecular weight of 333.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide is sourced from PubChem (CID 3444453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).