7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one

C22H24N2O4S2 — CID 155900658

IUPAC7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2cc(S(=O)(=O)CCC(=O)N3CCc4ccccc4C3)ccc2NC1=O
InChIInChI=1S/C22H24N2O4S2/c1-2-19-22(26)23-18-8-7-17(13-20(18)29-19)30(27,28)12-10-21(25)24-11-9-15-5-3-4-6-16(15)14-24/h3-8,13,19H,2,9-12,14H2,1H3,(H,23,26)
InChIKeyNJRHCJDLCBHSRS-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.26
Rot. Bonds5

About 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one

7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one (PubChem CID 155900658) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
PubChem CID155900658
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2cc(S(=O)(=O)CCC(=O)N3CCc4ccccc4C3)ccc2NC1=O
InChIInChI=1S/C22H24N2O4S2/c1-2-19-22(26)23-18-8-7-17(13-20(18)29-19)30(27,28)12-10-21(25)24-11-9-15-5-3-4-6-16(15)14-24/h3-8,13,19H,2,9-12,14H2,1H3,(H,23,26)
InChIKeyNJRHCJDLCBHSRS-UHFFFAOYSA-N
XLogP3.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one (CID 155900658) is 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one is CCC1Sc2cc(S(=O)(=O)CCC(=O)N3CCc4ccccc4C3)ccc2NC1=O.
What is the InChIKey of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The InChIKey is NJRHCJDLCBHSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-2-19-22(26)23-18-8-7-17(13-20(18)29-19)30(27,28)12-10-21(25)24-11-9-15-5-3-4-6-16(15)14-24/h3-8,13,19H,2,9-12,14H2,1H3,(H,23,26).
What are the key properties of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one has a molecular weight of 444.58 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 155900658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).