(E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid

C42H39N3O4S2 — CID 90349801

IUPAC(E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCn1c(/C=C/c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc1-c1cc2sc(/C=C(\C#N)C(=O)O)cc2s1
InChIInChI=1S/C42H39N3O4S2/c1-4-5-6-7-24-44-31(18-23-38(44)39-27-41-40(51-39)26-37(50-41)25-30(28-43)42(46)47)11-8-29-9-12-32(13-10-29)45(33-14-19-35(48-2)20-15-33)34-16-21-36(49-3)22-17-34/h8-23,25-27H,4-7,24H2,1-3H3,(H,46,47)/b11-8+,30-25+
InChIKeyYIHYXCJEYBWYQJ-KUHISYQZSA-N
MW713.93 g/mol
LogP11.66
Rot. Bonds15

About (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid (PubChem CID 90349801) has the molecular formula C42H39N3O4S2 and a molecular weight of 713.93 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
PubChem CID90349801
Molecular FormulaC42H39N3O4S2
Molecular Weight713.93 g/mol
Exact Mass713.24
IUPAC Name(E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCn1c(/C=C/c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc1-c1cc2sc(/C=C(\C#N)C(=O)O)cc2s1
InChIInChI=1S/C42H39N3O4S2/c1-4-5-6-7-24-44-31(18-23-38(44)39-27-41-40(51-39)26-37(50-41)25-30(28-43)42(46)47)11-8-29-9-12-32(13-10-29)45(33-14-19-35(48-2)20-15-33)34-16-21-36(49-3)22-17-34/h8-23,25-27H,4-7,24H2,1-3H3,(H,46,47)/b11-8+,30-25+
InChIKeyYIHYXCJEYBWYQJ-KUHISYQZSA-N
XLogP11.66
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid (CID 90349801) is (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid is CCCCCCn1c(/C=C/c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc1-c1cc2sc(/C=C(\C#N)C(=O)O)cc2s1.
What is the InChIKey of (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YIHYXCJEYBWYQJ-KUHISYQZSA-N. The full InChI is InChI=1S/C42H39N3O4S2/c1-4-5-6-7-24-44-31(18-23-38(44)39-27-41-40(51-39)26-37(50-41)25-30(28-43)42(46)47)11-8-29-9-12-32(13-10-29)45(33-14-19-35(48-2)20-15-33)34-16-21-36(49-3)22-17-34/h8-23,25-27H,4-7,24H2,1-3H3,(H,46,47)/b11-8+,30-25+.
What are the key properties of (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 713.93 g/mol, XLogP of 11.66, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 90349801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).