2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile

C17H13NO2S — CID 2821113

IUPAC2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1sccc1Oc1ccccc1)C(=O)C1CC1
InChIInChI=1S/C17H13NO2S/c18-11-13(17(19)12-6-7-12)10-16-15(8-9-21-16)20-14-4-2-1-3-5-14/h1-5,8-10,12H,6-7H2
InChIKeyBHCIJPVEFDVCTL-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.43
Rot. Bonds5

About 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile

2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile (PubChem CID 2821113) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
PubChem CID2821113
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1sccc1Oc1ccccc1)C(=O)C1CC1
InChIInChI=1S/C17H13NO2S/c18-11-13(17(19)12-6-7-12)10-16-15(8-9-21-16)20-14-4-2-1-3-5-14/h1-5,8-10,12H,6-7H2
InChIKeyBHCIJPVEFDVCTL-UHFFFAOYSA-N
XLogP4.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 20849802
(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
CID 67581932
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
CID 6976538
2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile
CID 122525969
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 708134
2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 5458907
(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789351
(Z)-2-cyano-N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 19183490
(E)-2-cyano-N,N-dimethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 7326891
N-(3-cyanothiophen-2-yl)-2-phenoxybenzamide
CID 7192379

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile (CID 2821113) is 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile is N#CC(=Cc1sccc1Oc1ccccc1)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The InChIKey is BHCIJPVEFDVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c18-11-13(17(19)12-6-7-12)10-16-15(8-9-21-16)20-14-4-2-1-3-5-14/h1-5,8-10,12H,6-7H2.
What are the key properties of 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile has a molecular weight of 295.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2821113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).