2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C16H15ClN2O3S2 — CID 52985586

IUPAC2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)c2ccc(Cl)s2)CC2c3ccccc3CCN12
InChIInChI=1S/C16H15ClN2O3S2/c17-14-5-6-16(23-14)24(21,22)18-9-13-12-4-2-1-3-11(12)7-8-19(13)15(20)10-18/h1-6,13H,7-10H2
InChIKeyVHJJWGAPUNKZOC-UHFFFAOYSA-N
MW382.89 g/mol
LogP2.53
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 52985586) has the molecular formula C16H15ClN2O3S2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID52985586
Molecular FormulaC16H15ClN2O3S2
Molecular Weight382.89 g/mol
Exact Mass382.02
IUPAC Name2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)c2ccc(Cl)s2)CC2c3ccccc3CCN12
InChIInChI=1S/C16H15ClN2O3S2/c17-14-5-6-16(23-14)24(21,22)18-9-13-12-4-2-1-3-11(12)7-8-19(13)15(20)10-18/h1-6,13H,7-10H2
InChIKeyVHJJWGAPUNKZOC-UHFFFAOYSA-N
XLogP2.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 52985586) is 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C1CN(S(=O)(=O)c2ccc(Cl)s2)CC2c3ccccc3CCN12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is VHJJWGAPUNKZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S2/c17-14-5-6-16(23-14)24(21,22)18-9-13-12-4-2-1-3-11(12)7-8-19(13)15(20)10-18/h1-6,13H,7-10H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 382.89 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 52985586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).