(Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C26H10N4O4S5 — CID 170899973

IUPAC(Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C/c1ccc(-c2cc3c4nsnc4c4cc(-c5ccc(/C=C(/C#N)C(=O)O)s5)sc4c3s2)s1)C(=O)O
InChIInChI=1S/C26H10N4O4S5/c27-9-11(25(31)32)5-13-1-3-17(35-13)19-7-15-21-22(30-39-29-21)16-8-20(38-24(16)23(15)37-19)18-4-2-14(36-18)6-12(10-28)26(33)34/h1-8H,(H,31,32)(H,33,34)/b11-5-,12-6-
InChIKeySAWJTDRRGSXORN-CBIKUMSCSA-N
MW602.73 g/mol
LogP7.56
Rot. Bonds6

About (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 170899973) has the molecular formula C26H10N4O4S5 and a molecular weight of 602.73 g/mol. Its IUPAC name is (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID170899973
Molecular FormulaC26H10N4O4S5
Molecular Weight602.73 g/mol
Exact Mass601.93
IUPAC Name(Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C/c1ccc(-c2cc3c4nsnc4c4cc(-c5ccc(/C=C(/C#N)C(=O)O)s5)sc4c3s2)s1)C(=O)O
InChIInChI=1S/C26H10N4O4S5/c27-9-11(25(31)32)5-13-1-3-17(35-13)19-7-15-21-22(30-39-29-21)16-8-20(38-24(16)23(15)37-19)18-4-2-14(36-18)6-12(10-28)26(33)34/h1-8H,(H,31,32)(H,33,34)/b11-5-,12-6-
InChIKeySAWJTDRRGSXORN-CBIKUMSCSA-N
XLogP7.56
TPSA147.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(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)-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)-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-[5-(N-phenylanilino)thiophen-2-yl]-2,1,3-benzoselenadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
CID 102398553
(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid
CID 122699741
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236
(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253724
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 170899973) is (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C/c1ccc(-c2cc3c4nsnc4c4cc(-c5ccc(/C=C(/C#N)C(=O)O)s5)sc4c3s2)s1)C(=O)O.
What is the InChIKey of (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is SAWJTDRRGSXORN-CBIKUMSCSA-N. The full InChI is InChI=1S/C26H10N4O4S5/c27-9-11(25(31)32)5-13-1-3-17(35-13)19-7-15-21-22(30-39-29-21)16-8-20(38-24(16)23(15)37-19)18-4-2-14(36-18)6-12(10-28)26(33)34/h1-8H,(H,31,32)(H,33,34)/b11-5-,12-6-.
What are the key properties of (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 602.73 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[14-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 170899973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).