2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid

C44H28F3N3O4S4 — CID 123382793

IUPAC2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6nc7cc(C(F)(F)F)ccc7s6)s5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C44H28F3N3O4S4/c1-53-32-12-8-30(9-13-32)50(31-10-14-33(54-2)15-11-31)29-6-3-25(4-7-29)35-17-19-38(55-35)41-26(21-27(24-48)43(51)52)22-40(57-41)37-18-20-39(56-37)42-49-34-23-28(44(45,46)47)5-16-36(34)58-42/h3-23H,1-2H3,(H,51,52)
InChIKeyAEDZMFIYLDSUAY-UHFFFAOYSA-N
MW847.99 g/mol
LogP13.65
Rot. Bonds11

About 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid

2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 123382793) has the molecular formula C44H28F3N3O4S4 and a molecular weight of 847.99 g/mol. Its IUPAC name is 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
PubChem CID123382793
Molecular FormulaC44H28F3N3O4S4
Molecular Weight847.99 g/mol
Exact Mass847.09
IUPAC Name2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6nc7cc(C(F)(F)F)ccc7s6)s5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C44H28F3N3O4S4/c1-53-32-12-8-30(9-13-32)50(31-10-14-33(54-2)15-11-31)29-6-3-25(4-7-29)35-17-19-38(55-35)41-26(21-27(24-48)43(51)52)22-40(57-41)37-18-20-39(56-37)42-49-34-23-28(44(45,46)47)5-16-36(34)58-42/h3-23H,1-2H3,(H,51,52)
InChIKeyAEDZMFIYLDSUAY-UHFFFAOYSA-N
XLogP13.65
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.99
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid (CID 123382793) is 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6nc7cc(C(F)(F)F)ccc7s6)s5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1.
What is the InChIKey of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is AEDZMFIYLDSUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F3N3O4S4/c1-53-32-12-8-30(9-13-32)50(31-10-14-33(54-2)15-11-31)29-6-3-25(4-7-29)35-17-19-38(55-35)41-26(21-27(24-48)43(51)52)22-40(57-41)37-18-20-39(56-37)42-49-34-23-28(44(45,46)47)5-16-36(34)58-42/h3-23H,1-2H3,(H,51,52).
What are the key properties of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid?
2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 847.99 g/mol, XLogP of 13.65, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 123382793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).