2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone

C13H14ClN3O2S — CID 863936

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCOCC1
InChIInChI=1S/C13H14ClN3O2S/c14-9-1-2-10-11(7-9)16-13(15-10)20-8-12(18)17-3-5-19-6-4-17/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyAVTGUNMDSUGZMJ-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.17
Rot. Bonds3

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 863936) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID863936
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCOCC1
InChIInChI=1S/C13H14ClN3O2S/c14-9-1-2-10-11(7-9)16-13(15-10)20-8-12(18)17-3-5-19-6-4-17/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyAVTGUNMDSUGZMJ-UHFFFAOYSA-N
XLogP2.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 863936) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCOCC1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is AVTGUNMDSUGZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-9-1-2-10-11(7-9)16-13(15-10)20-8-12(18)17-3-5-19-6-4-17/h1-2,7H,3-6,8H2,(H,15,16).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 311.79 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 863936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).