trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile

C17H12N2O2S — CID 141139272

IUPACtrans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
SMILESCOc1ccc([C@H]2[C@H](C(=O)c3cccs3)C2(C#N)C#N)cc1
InChIInChI=1S/C17H12N2O2S/c1-21-12-6-4-11(5-7-12)14-15(17(14,9-18)10-19)16(20)13-3-2-8-22-13/h2-8,14-15H,1H3/t14-,15+/m0/s1
InChIKeyOEKBYAHKRYEYDC-LSDHHAIUSA-N
MW308.36 g/mol
LogP3.39
Rot. Bonds4

About trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile

trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 141139272) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Nametrans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
PubChem CID141139272
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Nametrans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
SMILESCOc1ccc([C@H]2[C@H](C(=O)c3cccs3)C2(C#N)C#N)cc1
InChIInChI=1S/C17H12N2O2S/c1-21-12-6-4-11(5-7-12)14-15(17(14,9-18)10-19)16(20)13-3-2-8-22-13/h2-8,14-15H,1H3/t14-,15+/m0/s1
InChIKeyOEKBYAHKRYEYDC-LSDHHAIUSA-N
XLogP3.39
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
CID 15339395
trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
CID 141139260
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 9499514
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 4531288
dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 110194732
(4-methoxyphenyl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25474112
(1R,2R,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 40978477
(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
CID 24773509
[1-(4-methoxybenzoyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394349
cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 11405427
[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate
CID 11838521

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile (CID 141139272) is trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile is COc1ccc([C@H]2[C@H](C(=O)c3cccs3)C2(C#N)C#N)cc1.
What is the InChIKey of trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is OEKBYAHKRYEYDC-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-21-12-6-4-11(5-7-12)14-15(17(14,9-18)10-19)16(20)13-3-2-8-22-13/h2-8,14-15H,1H3/t14-,15+/m0/s1.
What are the key properties of trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile?
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 308.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 141139272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).