(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C35H30N2O2S2 — CID 177450929

IUPAC(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C35H30N2O2S2/c1-23-5-11-27(12-6-23)37(29-15-9-26(10-16-29)35(2,3)4)28-13-7-24(8-14-28)31-19-20-33(41-31)32-18-17-30(40-32)21-25(22-36)34(38)39/h5-21H,1-4H3,(H,38,39)/b25-21-
InChIKeyYCDMCOJWMMNNEF-DAFNUICNSA-N
MW574.77 g/mol
LogP10.21
Rot. Bonds7

About (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 177450929) has the molecular formula C35H30N2O2S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID177450929
Molecular FormulaC35H30N2O2S2
Molecular Weight574.77 g/mol
Exact Mass574.17
IUPAC Name(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C35H30N2O2S2/c1-23-5-11-27(12-6-23)37(29-15-9-26(10-16-29)35(2,3)4)28-13-7-24(8-14-28)31-19-20-33(41-31)32-18-17-30(40-32)21-25(22-36)34(38)39/h5-21H,1-4H3,(H,38,39)/b25-21-
InChIKeyYCDMCOJWMMNNEF-DAFNUICNSA-N
XLogP10.21
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 72702234
3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76609697
(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
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732
(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 143197461
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 177450929) is (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is Cc1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is YCDMCOJWMMNNEF-DAFNUICNSA-N. The full InChI is InChI=1S/C35H30N2O2S2/c1-23-5-11-27(12-6-23)37(29-15-9-26(10-16-29)35(2,3)4)28-13-7-24(8-14-28)31-19-20-33(41-31)32-18-17-30(40-32)21-25(22-36)34(38)39/h5-21H,1-4H3,(H,38,39)/b25-21-.
What are the key properties of (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 574.77 g/mol, XLogP of 10.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 177450929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).