2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H18N2O4S — CID 119195675

IUPAC2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C20H18N2O4S/c23-18(11-22-15-7-3-4-8-17(15)27-12-19(22)24)21-10-14-6-2-1-5-13(14)9-16(21)20(25)26/h1-8,16H,9-12H2,(H,25,26)
InChIKeyRVOMYCCNPFRCCW-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.16
Rot. Bonds3

About 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195675) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195675
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C20H18N2O4S/c23-18(11-22-15-7-3-4-8-17(15)27-12-19(22)24)21-10-14-6-2-1-5-13(14)9-16(21)20(25)26/h1-8,16H,9-12H2,(H,25,26)
InChIKeyRVOMYCCNPFRCCW-UHFFFAOYSA-N
XLogP2.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210234
4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195867
(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132495
2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43211238
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
CID 4224691
4-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 97279628
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895489
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195675) is 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RVOMYCCNPFRCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-18(11-22-15-7-3-4-8-17(15)27-12-19(22)24)21-10-14-6-2-1-5-13(14)9-16(21)20(25)26/h1-8,16H,9-12H2,(H,25,26).
What are the key properties of 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).