(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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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).