(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

C46H35N3O2S — CID 163823446

IUPAC(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
SMILESCc1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H35N3O2S/c1-32-28-35(20-25-43(32)48(38-12-6-3-7-13-38)39-14-8-4-9-15-39)36-21-26-44(33(2)29-36)49(40-16-10-5-11-17-40)41-22-18-34(19-23-41)45-27-24-42(52-45)30-37(31-47)46(50)51/h3-30H,1-2H3,(H,50,51)/b37-30-
InChIKeyNXJUNCSDICQRPP-ONQIKCEGSA-N
MW693.87 g/mol
LogP12.63
Rot. Bonds10

About (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

(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 (PubChem CID 163823446) has the molecular formula C46H35N3O2S and a molecular weight of 693.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163823446
Molecular FormulaC46H35N3O2S
Molecular Weight693.87 g/mol
Exact Mass693.24
IUPAC Name(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
SMILESCc1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H35N3O2S/c1-32-28-35(20-25-43(32)48(38-12-6-3-7-13-38)39-14-8-4-9-15-39)36-21-26-44(33(2)29-36)49(40-16-10-5-11-17-40)41-22-18-34(19-23-41)45-27-24-42(52-45)30-37(31-47)46(50)51/h3-30H,1-2H3,(H,50,51)/b37-30-
InChIKeyNXJUNCSDICQRPP-ONQIKCEGSA-N
XLogP12.63
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 512.63
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NXJUNCSDICQRPP-ONQIKCEGSA-N. The full InChI is InChI=1S/C46H35N3O2S/c1-32-28-35(20-25-43(32)48(38-12-6-3-7-13-38)39-14-8-4-9-15-39)36-21-26-44(33(2)29-36)49(40-16-10-5-11-17-40)41-22-18-34(19-23-41)45-27-24-42(52-45)30-37(31-47)46(50)51/h3-30H,1-2H3,(H,50,51)/b37-30-.
What are the key properties of (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?
(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 has a molecular weight of 693.87 g/mol, XLogP of 12.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163823446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).