5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile

C10H9N3O4S2 — CID 106272249

IUPAC5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCOCC2N=C=O)s1
InChIInChI=1S/C10H9N3O4S2/c11-5-8-1-2-10(18-8)19(15,16)13-3-4-17-6-9(13)12-7-14/h1-2,9H,3-4,6H2
InChIKeyHBEXNFNNXANZOF-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.30
Rot. Bonds3

About 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile

5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile (PubChem CID 106272249) has the molecular formula C10H9N3O4S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile
PubChem CID106272249
Molecular FormulaC10H9N3O4S2
Molecular Weight299.33 g/mol
Exact Mass299.00
IUPAC Name5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCOCC2N=C=O)s1
InChIInChI=1S/C10H9N3O4S2/c11-5-8-1-2-10(18-8)19(15,16)13-3-4-17-6-9(13)12-7-14/h1-2,9H,3-4,6H2
InChIKeyHBEXNFNNXANZOF-UHFFFAOYSA-N
XLogP0.30
TPSA99.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-2-morpholin-4-ylsulfonylthiophene-3-carbonitrile
CID 13869336
4-(5-Ethylthiophen-2-yl)sulfonyl-3-isocyanatomorpholine
CID 65527335
3-Isocyanato-4-(5-methylthiophen-2-yl)sulfonylmorpholine
CID 65527727
4-(5-Methylthiophen-2-yl)sulfonylmorpholin-3-amine
CID 65549215
4-(5-Ethylthiophen-2-yl)sulfonylmorpholine-3-carbonitrile
CID 71997291
4-(5-Methylthiophen-2-yl)sulfonylmorpholine-2-carbonitrile
CID 78946017
4-(5-Ethylthiophen-2-yl)sulfonylmorpholine-2-carbonitrile
CID 78946115
4-(5-Bromo-2-methylthiophen-3-yl)sulfonyl-3-isocyanatomorpholine
CID 80226327
(3S)-4-(5-ethylthiophen-2-yl)sulfonylmorpholine-3-carbonitrile
CID 97575250
(3R)-4-(5-ethylthiophen-2-yl)sulfonylmorpholine-3-carbonitrile
CID 97575251
5-Morpholin-4-ylsulfonylthiophene-2-carbonitrile
CID 106265988
5-cyano-N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-2-sulfonamide
CID 106266785

Frequently Asked Questions

What is the IUPAC name of 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile?
The IUPAC name of 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile (CID 106272249) is 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile?
The canonical SMILES for 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2CCOCC2N=C=O)s1.
What is the InChIKey of 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile?
The InChIKey is HBEXNFNNXANZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S2/c11-5-8-1-2-10(18-8)19(15,16)13-3-4-17-6-9(13)12-7-14/h1-2,9H,3-4,6H2.
What are the key properties of 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile?
5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile has a molecular weight of 299.33 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 106272249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).