(Z)-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]-2-isocyanoprop-2-enoic acid

C42H39N3O4S2 — CID 157247950

IUPAC(Z)-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]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)n3CCCCCC)cc2s1)C(=O)O
InChIInChI=1S/C42H39N3O4S2/c1-5-6-7-8-25-44-30(19-24-38(44)39-28-41-40(51-39)27-36(50-41)26-37(43-2)42(46)47)12-9-29-10-13-31(14-11-29)45(32-15-20-34(48-3)21-16-32)33-17-22-35(49-4)23-18-33/h9-24,26-28H,5-8,25H2,1,3-4H3,(H,46,47)/b12-9+,37-26-
InChIKeyAVZVMBCFKOSZCW-NPPDAHATSA-N
MW713.93 g/mol
LogP12.01
Rot. Bonds15

About (Z)-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]-2-isocyanoprop-2-enoic acid

(Z)-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]-2-isocyanoprop-2-enoic acid (PubChem CID 157247950) has the molecular formula C42H39N3O4S2 and a molecular weight of 713.93 g/mol. Its IUPAC name is (Z)-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]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-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]-2-isocyanoprop-2-enoic acid
PubChem CID157247950
Molecular FormulaC42H39N3O4S2
Molecular Weight713.93 g/mol
Exact Mass713.24
IUPAC Name(Z)-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]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)n3CCCCCC)cc2s1)C(=O)O
InChIInChI=1S/C42H39N3O4S2/c1-5-6-7-8-25-44-30(19-24-38(44)39-28-41-40(51-39)27-36(50-41)26-37(43-2)42(46)47)12-9-29-10-13-31(14-11-29)45(32-15-20-34(48-3)21-16-32)33-17-22-35(49-4)23-18-33/h9-24,26-28H,5-8,25H2,1,3-4H3,(H,46,47)/b12-9+,37-26-
InChIKeyAVZVMBCFKOSZCW-NPPDAHATSA-N
XLogP12.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-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]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-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]-2-isocyanoprop-2-enoic acid (CID 157247950) is (Z)-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]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-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]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-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]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1cc2sc(-c3ccc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)n3CCCCCC)cc2s1)C(=O)O.
What is the InChIKey of (Z)-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]-2-isocyanoprop-2-enoic acid?
The InChIKey is AVZVMBCFKOSZCW-NPPDAHATSA-N. The full InChI is InChI=1S/C42H39N3O4S2/c1-5-6-7-8-25-44-30(19-24-38(44)39-28-41-40(51-39)27-36(50-41)26-37(43-2)42(46)47)12-9-29-10-13-31(14-11-29)45(32-15-20-34(48-3)21-16-32)33-17-22-35(49-4)23-18-33/h9-24,26-28H,5-8,25H2,1,3-4H3,(H,46,47)/b12-9+,37-26-.
What are the key properties of (Z)-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]-2-isocyanoprop-2-enoic acid?
(Z)-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]-2-isocyanoprop-2-enoic acid has a molecular weight of 713.93 g/mol, XLogP of 12.01, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-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]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 157247950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).