(2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile

C12H12N2O2S2 — CID 98360577

IUPAC(2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1ccsc1)C(=O)N1CCSCC1
InChIInChI=1S/C12H12N2O2S2/c13-7-10(11(15)9-1-4-18-8-9)12(16)14-2-5-17-6-3-14/h1,4,8,10H,2-3,5-6H2/t10-/m0/s1
InChIKeyNQJPVIVKIGCIFI-JTQLQIEISA-N
MW280.37 g/mol
LogP1.65
Rot. Bonds3

About (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile

(2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile (PubChem CID 98360577) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile
PubChem CID98360577
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name(2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1ccsc1)C(=O)N1CCSCC1
InChIInChI=1S/C12H12N2O2S2/c13-7-10(11(15)9-1-4-18-8-9)12(16)14-2-5-17-6-3-14/h1,4,8,10H,2-3,5-6H2/t10-/m0/s1
InChIKeyNQJPVIVKIGCIFI-JTQLQIEISA-N
XLogP1.65
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile
CID 98168368
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449653
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
2,2-difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904
(2R)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298897
(2S)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298879
(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98471029
2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
CID 43334418
2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 48906927

Frequently Asked Questions

What is the IUPAC name of (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile?
The IUPAC name of (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile (CID 98360577) is (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile.
What is the SMILES notation for (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile?
The canonical SMILES for (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile is N#C[C@@H](C(=O)c1ccsc1)C(=O)N1CCSCC1.
What is the InChIKey of (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile?
The InChIKey is NQJPVIVKIGCIFI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O2S2/c13-7-10(11(15)9-1-4-18-8-9)12(16)14-2-5-17-6-3-14/h1,4,8,10H,2-3,5-6H2/t10-/m0/s1.
What are the key properties of (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile?
(2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile has a molecular weight of 280.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxo-2-(thiomorpholine-4-carbonyl)-3-thiophen-3-ylpropanenitrile is sourced from PubChem (CID 98360577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).