(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid

C28H16N4O6S — CID 59765904

IUPAC(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1ccc(N(c2ccc(/C=C(\C#N)C(=O)O)cc2)c2ccc(/C=C(/C#N)C(=O)O)s2)cc1)C(=O)O
InChIInChI=1S/C28H16N4O6S/c1-31-24(28(37)38)13-18-4-8-22(9-5-18)32(25-11-10-23(39-25)14-20(16-30)27(35)36)21-6-2-17(3-7-21)12-19(15-29)26(33)34/h2-14H,(H,33,34)(H,35,36)(H,37,38)/b19-12+,20-14-,24-13+
InChIKeyNTTDPZBHWYLCBL-PVDZETTFSA-N
MW536.53 g/mol
LogP5.55
Rot. Bonds9

About (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 59765904) has the molecular formula C28H16N4O6S and a molecular weight of 536.53 g/mol. Its IUPAC name is (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID59765904
Molecular FormulaC28H16N4O6S
Molecular Weight536.53 g/mol
Exact Mass536.08
IUPAC Name(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1ccc(N(c2ccc(/C=C(\C#N)C(=O)O)cc2)c2ccc(/C=C(/C#N)C(=O)O)s2)cc1)C(=O)O
InChIInChI=1S/C28H16N4O6S/c1-31-24(28(37)38)13-18-4-8-22(9-5-18)32(25-11-10-23(39-25)14-20(16-30)27(35)36)21-6-2-17(3-7-21)12-19(15-29)26(33)34/h2-14H,(H,33,34)(H,35,36)(H,37,38)/b19-12+,20-14-,24-13+
InChIKeyNTTDPZBHWYLCBL-PVDZETTFSA-N
XLogP5.55
TPSA167.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid (CID 59765904) is (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1ccc(N(c2ccc(/C=C(\C#N)C(=O)O)cc2)c2ccc(/C=C(/C#N)C(=O)O)s2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is NTTDPZBHWYLCBL-PVDZETTFSA-N. The full InChI is InChI=1S/C28H16N4O6S/c1-31-24(28(37)38)13-18-4-8-22(9-5-18)32(25-11-10-23(39-25)14-20(16-30)27(35)36)21-6-2-17(3-7-21)12-19(15-29)26(33)34/h2-14H,(H,33,34)(H,35,36)(H,37,38)/b19-12+,20-14-,24-13+.
What are the key properties of (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 536.53 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 59765904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).