2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine

C24H29NO2S — CID 144627661

IUPAC2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cccnc1.CC(C)=C(C)C(=O)O.CCc1csc2ccccc12
InChIInChI=1S/C10H10S.C8H9N.C6H10O2/c1-2-8-7-11-10-6-4-3-5-9(8)10;1-7(2)8-4-3-5-9-6-8;1-4(2)5(3)6(7)8/h3-7H,2H2,1H3;3-6H,1H2,2H3;1-3H3,(H,7,8)
InChIKeyYONZMOUCYBXTQX-UHFFFAOYSA-N
MW395.57 g/mol
LogP7.01
Rot. Bonds3

About 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine

2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine (PubChem CID 144627661) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine.

Molecular Properties

Compound Name2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine
PubChem CID144627661
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cccnc1.CC(C)=C(C)C(=O)O.CCc1csc2ccccc12
InChIInChI=1S/C10H10S.C8H9N.C6H10O2/c1-2-8-7-11-10-6-4-3-5-9(8)10;1-7(2)8-4-3-5-9-6-8;1-4(2)5(3)6(7)8/h3-7H,2H2,1H3;3-6H,1H2,2H3;1-3H3,(H,7,8)
InChIKeyYONZMOUCYBXTQX-UHFFFAOYSA-N
XLogP7.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
5-(1-benzothiophen-3-ylmethoxy)pyridine-3-carboxylic acid
CID 63852193
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine
CID 144627775
2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone
CID 63988936
(E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid
CID 134228820
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
iodoethane;pyridine-3-carboxylic acid
CID 158495952
2-(1-benzothiophen-3-yl)-1-(3-ethyl-6-methylpyridazin-4-yl)ethanone
CID 105085054

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine?
The IUPAC name of 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine (CID 144627661) is 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine.
What is the SMILES notation for 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine?
The canonical SMILES for 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine is C=C(C)c1cccnc1.CC(C)=C(C)C(=O)O.CCc1csc2ccccc12.
What is the InChIKey of 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine?
The InChIKey is YONZMOUCYBXTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S.C8H9N.C6H10O2/c1-2-8-7-11-10-6-4-3-5-9(8)10;1-7(2)8-4-3-5-9-6-8;1-4(2)5(3)6(7)8/h3-7H,2H2,1H3;3-6H,1H2,2H3;1-3H3,(H,7,8).
What are the key properties of 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine?
2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine has a molecular weight of 395.57 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine is sourced from PubChem (CID 144627661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).