2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate

C36H27N5O4S — CID 89267552

IUPAC2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2ccc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)s2)cc1
InChIInChI=1S/C36H27N5O4S/c1-24(42)44-17-15-41(16-18-45-25(2)43)29-10-7-26(8-11-29)9-12-30-13-14-31(46-30)19-34-35(27(20-37)21-38)32-5-3-4-6-33(32)36(34)28(22-39)23-40/h3-14,19H,15-18H2,1-2H3/b12-9+
InChIKeyICWWELCAYAQYGJ-FMIVXFBMSA-N
MW625.71 g/mol
LogP6.55
Rot. Bonds10

About 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate (PubChem CID 89267552) has the molecular formula C36H27N5O4S and a molecular weight of 625.71 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate
PubChem CID89267552
Molecular FormulaC36H27N5O4S
Molecular Weight625.71 g/mol
Exact Mass625.18
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2ccc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)s2)cc1
InChIInChI=1S/C36H27N5O4S/c1-24(42)44-17-15-41(16-18-45-25(2)43)29-10-7-26(8-11-29)9-12-30-13-14-31(46-30)19-34-35(27(20-37)21-38)32-5-3-4-6-33(32)36(34)28(22-39)23-40/h3-14,19H,15-18H2,1-2H3/b12-9+
InChIKeyICWWELCAYAQYGJ-FMIVXFBMSA-N
XLogP6.55
TPSA151.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate (CID 89267552) is 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2ccc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate?
The InChIKey is ICWWELCAYAQYGJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C36H27N5O4S/c1-24(42)44-17-15-41(16-18-45-25(2)43)29-10-7-26(8-11-29)9-12-30-13-14-31(46-30)19-34-35(27(20-37)21-38)32-5-3-4-6-33(32)36(34)28(22-39)23-40/h3-14,19H,15-18H2,1-2H3/b12-9+.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate has a molecular weight of 625.71 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate is sourced from PubChem (CID 89267552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).