2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine

C20H18N2S — CID 156519407

IUPAC2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine
SMILESC=C/C(=C\C=C(/C)c1csc2ccccc12)c1ncc(C)cn1
InChIInChI=1S/C20H18N2S/c1-4-16(20-21-11-14(2)12-22-20)10-9-15(3)18-13-23-19-8-6-5-7-17(18)19/h4-13H,1H2,2-3H3/b15-9+,16-10+
InChIKeyKCJYARHXRCVSDV-KAVGSWPWSA-N
MW318.45 g/mol
LogP5.67
Rot. Bonds4

About 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine

2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine (PubChem CID 156519407) has the molecular formula C20H18N2S and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine
PubChem CID156519407
Molecular FormulaC20H18N2S
Molecular Weight318.45 g/mol
Exact Mass318.12
IUPAC Name2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine
SMILESC=C/C(=C\C=C(/C)c1csc2ccccc12)c1ncc(C)cn1
InChIInChI=1S/C20H18N2S/c1-4-16(20-21-11-14(2)12-22-20)10-9-15(3)18-13-23-19-8-6-5-7-17(18)19/h4-13H,1H2,2-3H3/b15-9+,16-10+
InChIKeyKCJYARHXRCVSDV-KAVGSWPWSA-N
XLogP5.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]quinoline
CID 156519406
1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene
CID 174116925
ethyl 1-benzothiophene-3-carboxylate
CID 898679
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
3-methyl-1-benzothiophene;zinc
CID 70563074
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
3-[1-(1-benzothiophen-3-yl)-2,2-diphenylethenyl]-1-benzothiophene
CID 177256716
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
[2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate
CID 67087616
N-(3-methyl-2-pyridinyl)-1-benzothiophene-3-carboxamide
CID 25343168
N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-3-carboxamide
CID 113340648
N-(6-chloro-5-methyl-3-pyridinyl)-1-benzothiophene-3-carboxamide
CID 103745253

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine?
The IUPAC name of 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine (CID 156519407) is 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine.
What is the SMILES notation for 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine?
The canonical SMILES for 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine is C=C/C(=C\C=C(/C)c1csc2ccccc12)c1ncc(C)cn1.
What is the InChIKey of 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine?
The InChIKey is KCJYARHXRCVSDV-KAVGSWPWSA-N. The full InChI is InChI=1S/C20H18N2S/c1-4-16(20-21-11-14(2)12-22-20)10-9-15(3)18-13-23-19-8-6-5-7-17(18)19/h4-13H,1H2,2-3H3/b15-9+,16-10+.
What are the key properties of 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine?
2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine has a molecular weight of 318.45 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-6-(1-benzothiophen-3-yl)hepta-1,3,5-trien-3-yl]-5-methylpyrimidine is sourced from PubChem (CID 156519407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).