2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid

C36H28N2O4S2 — CID 123881449

IUPAC2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(CCc3cc4c(ccc5sc(C=C(C#N)C(=O)O)cc54)s3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H28N2O4S2/c1-41-28-12-8-26(9-13-28)38(27-10-14-29(42-2)15-11-27)25-6-3-23(4-7-25)5-16-30-20-32-33-21-31(19-24(22-37)36(39)40)44-35(33)18-17-34(32)43-30/h3-4,6-15,17-21H,5,16H2,1-2H3,(H,39,40)
InChIKeyBOPJKRHXNVQQDX-UHFFFAOYSA-N
MW616.76 g/mol
LogP9.38
Rot. Bonds10

About 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid

2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid (PubChem CID 123881449) has the molecular formula C36H28N2O4S2 and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid
PubChem CID123881449
Molecular FormulaC36H28N2O4S2
Molecular Weight616.76 g/mol
Exact Mass616.15
IUPAC Name2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(CCc3cc4c(ccc5sc(C=C(C#N)C(=O)O)cc54)s3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H28N2O4S2/c1-41-28-12-8-26(9-13-28)38(27-10-14-29(42-2)15-11-27)25-6-3-23(4-7-25)5-16-30-20-32-33-21-31(19-24(22-37)36(39)40)44-35(33)18-17-34(32)43-30/h3-4,6-15,17-21H,5,16H2,1-2H3,(H,39,40)
InChIKeyBOPJKRHXNVQQDX-UHFFFAOYSA-N
XLogP9.38
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid
CID 177385362
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102288220
(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538
(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 90349811
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid
CID 145445194
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid (CID 123881449) is 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid is COc1ccc(N(c2ccc(CCc3cc4c(ccc5sc(C=C(C#N)C(=O)O)cc54)s3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid?
The InChIKey is BOPJKRHXNVQQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4S2/c1-41-28-12-8-26(9-13-28)38(27-10-14-29(42-2)15-11-27)25-6-3-23(4-7-25)5-16-30-20-32-33-21-31(19-24(22-37)36(39)40)44-35(33)18-17-34(32)43-30/h3-4,6-15,17-21H,5,16H2,1-2H3,(H,39,40).
What are the key properties of 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid?
2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid has a molecular weight of 616.76 g/mol, XLogP of 9.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[7-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethyl]thieno[3,2-e][1]benzothiol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 123881449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).