2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid

C22H17NO3S — CID 123708724

IUPAC2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid
SMILESC=C(/N=C(\C)SCC(=O)O)c1ccc(C#Cc2ccc3ccccc3c2)o1
InChIInChI=1S/C22H17NO3S/c1-15(23-16(2)27-14-22(24)25)21-12-11-20(26-21)10-8-17-7-9-18-5-3-4-6-19(18)13-17/h3-7,9,11-13H,1,14H2,2H3,(H,24,25)/b23-16+
InChIKeyGLCZKCULQVUDIQ-XQNSMLJCSA-N
MW375.45 g/mol
LogP5.04
Rot. Bonds4

About 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid

2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid (PubChem CID 123708724) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid
PubChem CID123708724
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid
SMILESC=C(/N=C(\C)SCC(=O)O)c1ccc(C#Cc2ccc3ccccc3c2)o1
InChIInChI=1S/C22H17NO3S/c1-15(23-16(2)27-14-22(24)25)21-12-11-20(26-21)10-8-17-7-9-18-5-3-4-6-19(18)13-17/h3-7,9,11-13H,1,14H2,2H3,(H,24,25)/b23-16+
InChIKeyGLCZKCULQVUDIQ-XQNSMLJCSA-N
XLogP5.04
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[[5-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951533
4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene
CID 170457112
S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate
CID 587512
2-(2-phenylethynyl)anthracene
CID 143875510
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
2-naphthalen-2-ylacetic acid;hydrate
CID 141284527
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one
CID 123619016
2-naphthalen-2-yl-N-(3-phenylprop-2-ynyl)acetamide
CID 51332454
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491

Frequently Asked Questions

What is the IUPAC name of 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid (CID 123708724) is 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid is C=C(/N=C(\C)SCC(=O)O)c1ccc(C#Cc2ccc3ccccc3c2)o1.
What is the InChIKey of 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid?
The InChIKey is GLCZKCULQVUDIQ-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-15(23-16(2)27-14-22(24)25)21-12-11-20(26-21)10-8-17-7-9-18-5-3-4-6-19(18)13-17/h3-7,9,11-13H,1,14H2,2H3,(H,24,25)/b23-16+.
What are the key properties of 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid?
2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid has a molecular weight of 375.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-methyl-N-[1-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]ethenyl]carbonimidoyl]sulfanylacetic acid is sourced from PubChem (CID 123708724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).