2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid

C34H24N2O2S2 — CID 76780653

IUPAC2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid
SMILESCCN1c2ccccc2CCc2cc(-c3ccc4sc5c6cc(C=C(C#N)C(=O)O)ccc6sc5c4c3)ccc21
InChIInChI=1S/C34H24N2O2S2/c1-2-36-28-6-4-3-5-21(28)8-9-24-17-22(10-12-29(24)36)23-11-14-31-27(18-23)33-32(40-31)26-16-20(7-13-30(26)39-33)15-25(19-35)34(37)38/h3-7,10-18H,2,8-9H2,1H3,(H,37,38)
InChIKeyYVQFJEXQCCCBHG-UHFFFAOYSA-N
MW556.71 g/mol
LogP9.18
Rot. Bonds4

About 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid

2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid (PubChem CID 76780653) has the molecular formula C34H24N2O2S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid
PubChem CID76780653
Molecular FormulaC34H24N2O2S2
Molecular Weight556.71 g/mol
Exact Mass556.13
IUPAC Name2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid
SMILESCCN1c2ccccc2CCc2cc(-c3ccc4sc5c6cc(C=C(C#N)C(=O)O)ccc6sc5c4c3)ccc21
InChIInChI=1S/C34H24N2O2S2/c1-2-36-28-6-4-3-5-21(28)8-9-24-17-22(10-12-29(24)36)23-11-14-31-27(18-23)33-32(40-31)26-16-20(7-13-30(26)39-33)15-25(19-35)34(37)38/h3-7,10-18H,2,8-9H2,1H3,(H,37,38)
InChIKeyYVQFJEXQCCCBHG-UHFFFAOYSA-N
XLogP9.18
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 59.18
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'}

Analyze 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid
CID 58419380
(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 90278490
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
CID 157467296
(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085
(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
CID 171365975
[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate
CID 90278288
(2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
CID 58419392
(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
CID 149308030
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid
CID 163479414
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid (CID 76780653) is 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid is CCN1c2ccccc2CCc2cc(-c3ccc4sc5c6cc(C=C(C#N)C(=O)O)ccc6sc5c4c3)ccc21.
What is the InChIKey of 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid?
The InChIKey is YVQFJEXQCCCBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O2S2/c1-2-36-28-6-4-3-5-21(28)8-9-24-17-22(10-12-29(24)36)23-11-14-31-27(18-23)33-32(40-31)26-16-20(7-13-30(26)39-33)15-25(19-35)34(37)38/h3-7,10-18H,2,8-9H2,1H3,(H,37,38).
What are the key properties of 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid?
2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid has a molecular weight of 556.71 g/mol, XLogP of 9.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid is sourced from PubChem (CID 76780653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).