5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile

C17H17N3O2S — CID 12584112

IUPAC5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCNc1c(C(=O)c2ccccc2)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C17H17N3O2S/c1-19-14-13(11-18)17(20-7-9-22-10-8-20)23-16(14)15(21)12-5-3-2-4-6-12/h2-6,19H,7-10H2,1H3
InChIKeyQSEJXDAOGBWBGI-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.73
Rot. Bonds4

About 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile

5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 12584112) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID12584112
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCNc1c(C(=O)c2ccccc2)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C17H17N3O2S/c1-19-14-13(11-18)17(20-7-9-22-10-8-20)23-16(14)15(21)12-5-3-2-4-6-12/h2-6,19H,7-10H2,1H3
InChIKeyQSEJXDAOGBWBGI-UHFFFAOYSA-N
XLogP2.73
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile (CID 12584112) is 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile is CNc1c(C(=O)c2ccccc2)sc(N2CCOCC2)c1C#N.
What is the InChIKey of 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is QSEJXDAOGBWBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-19-14-13(11-18)17(20-7-9-22-10-8-20)23-16(14)15(21)12-5-3-2-4-6-12/h2-6,19H,7-10H2,1H3.
What are the key properties of 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile?
5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-(methylamino)-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 12584112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).