(E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid

C43H23N3O3S3 — CID 132508434

IUPAC(E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2sc(-c3ccc(-c4ccc5c(c4)C(=O)c4ccccc4-5)s3)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)s1)C(=O)O
InChIInChI=1S/C43H23N3O3S3/c44-23-27(43(48)49)21-28-16-18-34(50-28)41-38-39(46-37(25-11-5-2-6-12-25)36(45-38)24-9-3-1-4-10-24)42(52-41)35-20-19-33(51-35)26-15-17-30-29-13-7-8-14-31(29)40(47)32(30)22-26/h1-22H,(H,48,49)/b27-21+
InChIKeyXXPYWCBNSFDMPW-SZXQPVLSSA-N
MW725.88 g/mol
LogP11.35
Rot. Bonds7

About (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 132508434) has the molecular formula C43H23N3O3S3 and a molecular weight of 725.88 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID132508434
Molecular FormulaC43H23N3O3S3
Molecular Weight725.88 g/mol
Exact Mass725.09
IUPAC Name(E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2sc(-c3ccc(-c4ccc5c(c4)C(=O)c4ccccc4-5)s3)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)s1)C(=O)O
InChIInChI=1S/C43H23N3O3S3/c44-23-27(43(48)49)21-28-16-18-34(50-28)41-38-39(46-37(25-11-5-2-6-12-25)36(45-38)24-9-3-1-4-10-24)42(52-41)35-20-19-33(51-35)26-15-17-30-29-13-7-8-14-31(29)40(47)32(30)22-26/h1-22H,(H,48,49)/b27-21+
InChIKeyXXPYWCBNSFDMPW-SZXQPVLSSA-N
XLogP11.35
TPSA103.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-one
CID 86020622
(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)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid
CID 101466533
3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76609697
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236
(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid
CID 122699741
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid (CID 132508434) is (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2sc(-c3ccc(-c4ccc5c(c4)C(=O)c4ccccc4-5)s3)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XXPYWCBNSFDMPW-SZXQPVLSSA-N. The full InChI is InChI=1S/C43H23N3O3S3/c44-23-27(43(48)49)21-28-16-18-34(50-28)41-38-39(46-37(25-11-5-2-6-12-25)36(45-38)24-9-3-1-4-10-24)42(52-41)35-20-19-33(51-35)26-15-17-30-29-13-7-8-14-31(29)40(47)32(30)22-26/h1-22H,(H,48,49)/b27-21+.
What are the key properties of (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 725.88 g/mol, XLogP of 11.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazin-7-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 132508434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).