(E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine

C33H27NS2 — CID 143851052

IUPAC(E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine
SMILESN/C=C(\C=C1\C=CC=CC1)c1ccc(-c2ccc(C3=CCC(c4cc5ccccc5s4)C=C3)s2)cc1
InChIInChI=1S/C33H27NS2/c34-22-29(20-23-6-2-1-3-7-23)24-10-12-25(13-11-24)31-18-19-32(35-31)26-14-16-27(17-15-26)33-21-28-8-4-5-9-30(28)36-33/h1-6,8-16,18-22,27H,7,17,34H2/b23-20-,29-22+
InChIKeyTVXNQSUSBWKKTB-CHNGEOEUSA-N
MW501.72 g/mol
LogP9.50
Rot. Bonds5

About (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine

(E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine (PubChem CID 143851052) has the molecular formula C33H27NS2 and a molecular weight of 501.72 g/mol. Its IUPAC name is (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine.

Molecular Properties

Compound Name(E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine
PubChem CID143851052
Molecular FormulaC33H27NS2
Molecular Weight501.72 g/mol
Exact Mass501.16
IUPAC Name(E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine
SMILESN/C=C(\C=C1\C=CC=CC1)c1ccc(-c2ccc(C3=CCC(c4cc5ccccc5s4)C=C3)s2)cc1
InChIInChI=1S/C33H27NS2/c34-22-29(20-23-6-2-1-3-7-23)24-10-12-25(13-11-24)31-18-19-32(35-31)26-14-16-27(17-15-26)33-21-28-8-4-5-9-30(28)36-33/h1-6,8-16,18-22,27H,7,17,34H2/b23-20-,29-22+
InChIKeyTVXNQSUSBWKKTB-CHNGEOEUSA-N
XLogP9.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene
CID 142352355
N-[(2Z,4E)-4-[9-(1,9b-dihydrodibenzofuran-4-yl)carbazol-3-yl]octa-2,4,7-trienyl]-4-(1-benzothiophen-2-yl)-N-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 137469356
2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
CID 143844026
(E)-[4-[(E)-amino(cyclohexa-2,4-dien-1-ylidene)methyl]phenyl]-cyclohexa-2,4-dien-1-ylidenemethanamine;2-methylnaphthalene;toluene
CID 144856655
2-cyclohexa-2,4-dien-1-yl-5-phenylthiophene
CID 77475574
2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene
CID 145380834
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
N-[4-[5-(4-methylcyclohexa-1,5-dien-1-yl)thiophen-2-yl]phenyl]-N-[(2E)-penta-2,4-dien-2-yl]-4-phenylaniline
CID 144874400
(E)-cyclohexa-2,4-dien-1-ylidene-(4-naphthalen-1-ylphenyl)methanamine;ethanamine
CID 142324458
2-(2-fluorocyclopropyl)-1-benzothiophene
CID 162416065
2-[(3Z)-3-[(Z,6Z)-6-(6-methylidenecyclohexa-2,4-dien-1-ylidene)hex-4-en-2-ylidene]cyclohexa-1,5-dien-1-yl]-5-(5-phenylthiophen-2-yl)thiophene
CID 142828623
N'-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]-4-methylbenzenecarboximidamide
CID 142293657

Frequently Asked Questions

What is the IUPAC name of (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine?
The IUPAC name of (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine (CID 143851052) is (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine.
What is the SMILES notation for (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine?
The canonical SMILES for (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine is N/C=C(\C=C1\C=CC=CC1)c1ccc(-c2ccc(C3=CCC(c4cc5ccccc5s4)C=C3)s2)cc1.
What is the InChIKey of (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine?
The InChIKey is TVXNQSUSBWKKTB-CHNGEOEUSA-N. The full InChI is InChI=1S/C33H27NS2/c34-22-29(20-23-6-2-1-3-7-23)24-10-12-25(13-11-24)31-18-19-32(35-31)26-14-16-27(17-15-26)33-21-28-8-4-5-9-30(28)36-33/h1-6,8-16,18-22,27H,7,17,34H2/b23-20-,29-22+.
What are the key properties of (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine?
(E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine has a molecular weight of 501.72 g/mol, XLogP of 9.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine is sourced from PubChem (CID 143851052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).