(Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene

C19H27NO2S — CID 144848279

IUPAC(Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene
SMILESC/C=C(\C(C)c1cc2ccccc2s1)[N+](=O)[O-].C/C=C\C.CC
InChIInChI=1S/C13H13NO2S.C4H8.C2H6/c1-3-11(14(15)16)9(2)13-8-10-6-4-5-7-12(10)17-13;1-3-4-2;1-2/h3-9H,1-2H3;3-4H,1-2H3;1-2H3/b11-3+;4-3-;
InChIKeyOGNRQZZFIXGTGJ-WOSYDIQPSA-N
MW333.50 g/mol
LogP6.79
Rot. Bonds3

About (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene

(Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene (PubChem CID 144848279) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene.

Molecular Properties

Compound Name(Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene
PubChem CID144848279
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name(Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene
SMILESC/C=C(\C(C)c1cc2ccccc2s1)[N+](=O)[O-].C/C=C\C.CC
InChIInChI=1S/C13H13NO2S.C4H8.C2H6/c1-3-11(14(15)16)9(2)13-8-10-6-4-5-7-12(10)17-13;1-3-4-2;1-2/h3-9H,1-2H3;3-4H,1-2H3;1-2H3/b11-3+;4-3-;
InChIKeyOGNRQZZFIXGTGJ-WOSYDIQPSA-N
XLogP6.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
3-(1-benzothiophen-2-yl)butan-2-ol
CID 67935656
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
CID 114976256
1-(1-benzothiophen-2-yl)ethyl-(hydroxycarbamoyl)-dioxidoazanium
CID 87984990
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
1-(1-benzothiophen-2-yl)-2-bromoethanol
CID 130171136
1-benzothiophen-2-yl-(4-methylphenyl)methanamine
CID 61406920
1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide
CID 87984991
2-(dimethoxymethyl)-1-benzothiophene
CID 119086272
2-(1-benzothiophen-2-yl)-4-methylpentan-3-amine
CID 114911206

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene?
The IUPAC name of (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene (CID 144848279) is (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene.
What is the SMILES notation for (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene?
The canonical SMILES for (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene is C/C=C(\C(C)c1cc2ccccc2s1)[N+](=O)[O-].C/C=C\C.CC.
What is the InChIKey of (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene?
The InChIKey is OGNRQZZFIXGTGJ-WOSYDIQPSA-N. The full InChI is InChI=1S/C13H13NO2S.C4H8.C2H6/c1-3-11(14(15)16)9(2)13-8-10-6-4-5-7-12(10)17-13;1-3-4-2;1-2/h3-9H,1-2H3;3-4H,1-2H3;1-2H3/b11-3+;4-3-;.
What are the key properties of (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene?
(Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene has a molecular weight of 333.50 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;ethane;2-[(E)-3-nitropent-3-en-2-yl]-1-benzothiophene is sourced from PubChem (CID 144848279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).