(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C20H18N2O3S — CID 26383375

IUPAC(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@@H]1Sc2ccc(C(=O)N[C@H](C)c3cc4ccccc4o3)cc2NC1=O
InChIInChI=1S/C20H18N2O3S/c1-11(17-10-13-5-3-4-6-16(13)25-17)21-20(24)14-7-8-18-15(9-14)22-19(23)12(2)26-18/h3-12H,1-2H3,(H,21,24)(H,22,23)/t11-,12+/m1/s1
InChIKeyJRCWUVJXJIODAQ-NEPJUHHUSA-N
MW366.44 g/mol
LogP4.36
Rot. Bonds3

About (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 26383375) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID26383375
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@@H]1Sc2ccc(C(=O)N[C@H](C)c3cc4ccccc4o3)cc2NC1=O
InChIInChI=1S/C20H18N2O3S/c1-11(17-10-13-5-3-4-6-16(13)25-17)21-20(24)14-7-8-18-15(9-14)22-19(23)12(2)26-18/h3-12H,1-2H3,(H,21,24)(H,22,23)/t11-,12+/m1/s1
InChIKeyJRCWUVJXJIODAQ-NEPJUHHUSA-N
XLogP4.36
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 26383375) is (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is C[C@@H]1Sc2ccc(C(=O)N[C@H](C)c3cc4ccccc4o3)cc2NC1=O.
What is the InChIKey of (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is JRCWUVJXJIODAQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-11(17-10-13-5-3-4-6-16(13)25-17)21-20(24)14-7-8-18-15(9-14)22-19(23)12(2)26-18/h3-12H,1-2H3,(H,21,24)(H,22,23)/t11-,12+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 26383375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).