3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine

C25H25NS — CID 145360955

IUPAC3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine
SMILESC=Cc1c(/C=C\C)sc2c(Nc3ccc(C(/C=C\C)=C/C)cc3)cccc12
InChIInChI=1S/C25H25NS/c1-5-10-18(7-3)19-14-16-20(17-15-19)26-23-13-9-12-22-21(8-4)24(11-6-2)27-25(22)23/h5-17,26H,4H2,1-3H3/b10-5-,11-6-,18-7+
InChIKeyQGIASTAMHXIMFP-UHWZZASGSA-N
MW371.55 g/mol
LogP8.30
Rot. Bonds6

About 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine

3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine (PubChem CID 145360955) has the molecular formula C25H25NS and a molecular weight of 371.55 g/mol. Its IUPAC name is 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine
PubChem CID145360955
Molecular FormulaC25H25NS
Molecular Weight371.55 g/mol
Exact Mass371.17
IUPAC Name3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine
SMILESC=Cc1c(/C=C\C)sc2c(Nc3ccc(C(/C=C\C)=C/C)cc3)cccc12
InChIInChI=1S/C25H25NS/c1-5-10-18(7-3)19-14-16-20(17-15-19)26-23-13-9-12-22-21(8-4)24(11-6-2)27-25(22)23/h5-17,26H,4H2,1-3H3/b10-5-,11-6-,18-7+
InChIKeyQGIASTAMHXIMFP-UHWZZASGSA-N
XLogP8.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hexa-2,4-dien-3-ylphenyl)-4-(3-phenylphenyl)aniline
CID 123475710
4-[(Z)-1-(ethenylamino)but-2-en-2-yl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]aniline
CID 145407811
2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146541621
(1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine
CID 142289640
2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine;prop-1-ene
CID 145407652
(Z)-3-[4-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]carbazol-9-yl]phenyl]-N-methyl-1,3-diphenylprop-2-en-1-amine
CID 145327097
N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]naphthalen-2-amine
CID 145442455
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine
CID 166647173
ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene
CID 168994151
14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508464
N-[4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]phenyl]-4-phenylaniline
CID 156827248
ethene;N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylaniline
CID 145067455

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine?
The IUPAC name of 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine (CID 145360955) is 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine.
What is the SMILES notation for 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine?
The canonical SMILES for 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine is C=Cc1c(/C=C\C)sc2c(Nc3ccc(C(/C=C\C)=C/C)cc3)cccc12.
What is the InChIKey of 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine?
The InChIKey is QGIASTAMHXIMFP-UHWZZASGSA-N. The full InChI is InChI=1S/C25H25NS/c1-5-10-18(7-3)19-14-16-20(17-15-19)26-23-13-9-12-22-21(8-4)24(11-6-2)27-25(22)23/h5-17,26H,4H2,1-3H3/b10-5-,11-6-,18-7+.
What are the key properties of 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine?
3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine has a molecular weight of 371.55 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine is sourced from PubChem (CID 145360955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).