(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

C30H18N4O2S2Se — CID 102398553

IUPAC(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
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)c3n[se]nc23)s1)C(=O)O
InChIInChI=1S/C30H18N4O2S2Se/c31-18-19(30(35)36)17-22-11-14-25(37-22)23-12-13-24(29-28(23)32-39-33-29)26-15-16-27(38-26)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H,(H,35,36)/b19-17+
InChIKeyDKKRGHAIWWUVBA-HTXNQAPBSA-N
MW609.59 g/mol
LogP7.61
Rot. Bonds7

About (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

(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 (PubChem CID 102398553) has the molecular formula C30H18N4O2S2Se and a molecular weight of 609.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102398553
Molecular FormulaC30H18N4O2S2Se
Molecular Weight609.59 g/mol
Exact Mass610.00
IUPAC Name(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
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)c3n[se]nc23)s1)C(=O)O
InChIInChI=1S/C30H18N4O2S2Se/c31-18-19(30(35)36)17-22-11-14-25(37-22)23-12-13-24(29-28(23)32-39-33-29)26-15-16-27(38-26)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H,(H,35,36)/b19-17+
InChIKeyDKKRGHAIWWUVBA-HTXNQAPBSA-N
XLogP7.61
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
(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
(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)-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-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 175059217
(E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 139260615
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(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)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010
(E)-2-cyano-3-[5-[7-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102592658
(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
CID 118336793

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)c3n[se]nc23)s1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is DKKRGHAIWWUVBA-HTXNQAPBSA-N. The full InChI is InChI=1S/C30H18N4O2S2Se/c31-18-19(30(35)36)17-22-11-14-25(37-22)23-12-13-24(29-28(23)32-39-33-29)26-15-16-27(38-26)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H,(H,35,36)/b19-17+.
What are the key properties of (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?
(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 has a molecular weight of 609.59 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102398553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).