(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid

C29H18N2O2S3 — CID 171365975

IUPAC(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCN1c2ccccc2Sc2cc(-c3cc4sc(-c5ccc(/C=C(/C#N)C(=O)O)cc5)cc4s3)ccc21
InChIInChI=1S/C29H18N2O2S3/c1-31-21-4-2-3-5-23(21)34-26-13-19(10-11-22(26)31)25-15-28-27(36-25)14-24(35-28)18-8-6-17(7-9-18)12-20(16-30)29(32)33/h2-15H,1H3,(H,32,33)/b20-12-
InChIKeyAICMYFMGVBQCAG-NDENLUEZSA-N
MW522.68 g/mol
LogP8.52
Rot. Bonds4

About (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 171365975) has the molecular formula C29H18N2O2S3 and a molecular weight of 522.68 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
PubChem CID171365975
Molecular FormulaC29H18N2O2S3
Molecular Weight522.68 g/mol
Exact Mass522.05
IUPAC Name(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCN1c2ccccc2Sc2cc(-c3cc4sc(-c5ccc(/C=C(/C#N)C(=O)O)cc5)cc4s3)ccc21
InChIInChI=1S/C29H18N2O2S3/c1-31-21-4-2-3-5-23(21)34-26-13-19(10-11-22(26)31)25-15-28-27(36-25)14-24(35-28)18-8-6-17(7-9-18)12-20(16-30)29(32)33/h2-15H,1H3,(H,32,33)/b20-12-
InChIKeyAICMYFMGVBQCAG-NDENLUEZSA-N
XLogP8.52
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(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
(E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid
CID 102582809
(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 177389187
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
CID 157467296
3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one
CID 71367534
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
CID 169451234
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(Z)-2-cyano-3-[5-(furan-2-yl)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 177492561
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
(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
(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid (CID 171365975) is (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid is CN1c2ccccc2Sc2cc(-c3cc4sc(-c5ccc(/C=C(/C#N)C(=O)O)cc5)cc4s3)ccc21.
What is the InChIKey of (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is AICMYFMGVBQCAG-NDENLUEZSA-N. The full InChI is InChI=1S/C29H18N2O2S3/c1-31-21-4-2-3-5-23(21)34-26-13-19(10-11-22(26)31)25-15-28-27(36-25)14-24(35-28)18-8-6-17(7-9-18)12-20(16-30)29(32)33/h2-15H,1H3,(H,32,33)/b20-12-.
What are the key properties of (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid?
(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 522.68 g/mol, XLogP of 8.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 171365975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).