2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone

C19H19NO3S — CID 122143504

IUPAC2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone
SMILESO=C(CC1COCCN1C(=O)C1Cc2ccccc21)c1cccs1
InChIInChI=1S/C19H19NO3S/c21-17(18-6-3-9-24-18)11-14-12-23-8-7-20(14)19(22)16-10-13-4-1-2-5-15(13)16/h1-6,9,14,16H,7-8,10-12H2
InChIKeyBWGQFOZVHCTBSC-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.89
Rot. Bonds4

About 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone

2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone (PubChem CID 122143504) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone
PubChem CID122143504
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone
SMILESO=C(CC1COCCN1C(=O)C1Cc2ccccc21)c1cccs1
InChIInChI=1S/C19H19NO3S/c21-17(18-6-3-9-24-18)11-14-12-23-8-7-20(14)19(22)16-10-13-4-1-2-5-15(13)16/h1-6,9,14,16H,7-8,10-12H2
InChIKeyBWGQFOZVHCTBSC-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone (CID 122143504) is 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone is O=C(CC1COCCN1C(=O)C1Cc2ccccc21)c1cccs1.
What is the InChIKey of 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone?
The InChIKey is BWGQFOZVHCTBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-17(18-6-3-9-24-18)11-14-12-23-8-7-20(14)19(22)16-10-13-4-1-2-5-15(13)16/h1-6,9,14,16H,7-8,10-12H2.
What are the key properties of 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone?
2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone has a molecular weight of 341.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 122143504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).