methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate

C20H16N2O4S2 — CID 11858446

IUPACmethyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC2Sc3ccccc3NC2=O)sc2ccccc12
InChIInChI=1S/C20H16N2O4S2/c1-26-20(25)17-11-6-2-4-8-13(11)28-19(17)22-16(23)10-15-18(24)21-12-7-3-5-9-14(12)27-15/h2-9,15H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyLZRSUNIGYQOOHM-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.13
Rot. Bonds4

About methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate

methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 11858446) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID11858446
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Namemethyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC2Sc3ccccc3NC2=O)sc2ccccc12
InChIInChI=1S/C20H16N2O4S2/c1-26-20(25)17-11-6-2-4-8-13(11)28-19(17)22-16(23)10-15-18(24)21-12-7-3-5-9-14(12)27-15/h2-9,15H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyLZRSUNIGYQOOHM-UHFFFAOYSA-N
XLogP4.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 2242136
methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate
CID 1093106
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 26877317
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1080513
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate (CID 11858446) is methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CC2Sc3ccccc3NC2=O)sc2ccccc12.
What is the InChIKey of methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is LZRSUNIGYQOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-26-20(25)17-11-6-2-4-8-13(11)28-19(17)22-16(23)10-15-18(24)21-12-7-3-5-9-14(12)27-15/h2-9,15H,10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 11858446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).