3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide

C13H12ClFN2O2S — CID 1246057

IUPAC3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide
SMILESO=C(NN1CCOCC1)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C13H12ClFN2O2S/c14-11-10-8(15)2-1-3-9(10)20-12(11)13(18)16-17-4-6-19-7-5-17/h1-3H,4-7H2,(H,16,18)
InChIKeyNRXSYNMDOZXGQH-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.67
Rot. Bonds2

About 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide (PubChem CID 1246057) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide
PubChem CID1246057
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide
SMILESO=C(NN1CCOCC1)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C13H12ClFN2O2S/c14-11-10-8(15)2-1-3-9(10)20-12(11)13(18)16-17-4-6-19-7-5-17/h1-3H,4-7H2,(H,16,18)
InChIKeyNRXSYNMDOZXGQH-UHFFFAOYSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide (CID 1246057) is 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide is O=C(NN1CCOCC1)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide?
The InChIKey is NRXSYNMDOZXGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c14-11-10-8(15)2-1-3-9(10)20-12(11)13(18)16-17-4-6-19-7-5-17/h1-3H,4-7H2,(H,16,18).
What are the key properties of 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide has a molecular weight of 314.77 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1246057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).