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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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).