(2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C17H15FN2O3S — CID 98449584

IUPAC(2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESN#C[C@@H](C(=O)NC[C@H]1CCCO1)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C17H15FN2O3S/c18-13-4-1-5-14-11(13)7-15(24-14)16(21)12(8-19)17(22)20-9-10-3-2-6-23-10/h1,4-5,7,10,12H,2-3,6,9H2,(H,20,22)/t10-,12-/m1/s1
InChIKeyVDNHUAMXWQBVPK-ZYHUDNBSSA-N
MW346.38 g/mol
LogP2.66
Rot. Bonds5

About (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide

(2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 98449584) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID98449584
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name(2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESN#C[C@@H](C(=O)NC[C@H]1CCCO1)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C17H15FN2O3S/c18-13-4-1-5-14-11(13)7-15(24-14)16(21)12(8-19)17(22)20-9-10-3-2-6-23-10/h1,4-5,7,10,12H,2-3,6,9H2,(H,20,22)/t10-,12-/m1/s1
InChIKeyVDNHUAMXWQBVPK-ZYHUDNBSSA-N
XLogP2.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 98449581
2,6-difluoro-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747399
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747404
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 90605772
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 22514052
(2R)-2-(2,3-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 28984853
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] thiophene-2-carboxylate
CID 1470258
2-(8-fluoro-4-oxoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43833017
2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 19203851

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 98449584) is (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide is N#C[C@@H](C(=O)NC[C@H]1CCCO1)C(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is VDNHUAMXWQBVPK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-13-4-1-5-14-11(13)7-15(24-14)16(21)12(8-19)17(22)20-9-10-3-2-6-23-10/h1,4-5,7,10,12H,2-3,6,9H2,(H,20,22)/t10-,12-/m1/s1.
What are the key properties of (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
(2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 346.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 98449584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).