methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate

C18H18N2O4S2 — CID 1093106

IUPACmethyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)s1
InChIInChI=1S/C18H18N2O4S2/c1-3-10-8-11(18(23)24-2)17(25-10)20-15(21)9-14-16(22)19-12-6-4-5-7-13(12)26-14/h4-8,14H,3,9H2,1-2H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKeyYEWRMQDZWFOQDG-CQSZACIVSA-N
MW390.49 g/mol
LogP3.54
Rot. Bonds5

About methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate

methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1093106) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID1093106
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Namemethyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)s1
InChIInChI=1S/C18H18N2O4S2/c1-3-10-8-11(18(23)24-2)17(25-10)20-15(21)9-14-16(22)19-12-6-4-5-7-13(12)26-14/h4-8,14H,3,9H2,1-2H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKeyYEWRMQDZWFOQDG-CQSZACIVSA-N
XLogP3.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 2242136
methyl 2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 11858446
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 29410733
ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate
CID 30844708
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'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate (CID 1093106) is methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)s1.
What is the InChIKey of methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YEWRMQDZWFOQDG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-3-10-8-11(18(23)24-2)17(25-10)20-15(21)9-14-16(22)19-12-6-4-5-7-13(12)26-14/h4-8,14H,3,9H2,1-2H3,(H,19,22)(H,20,21)/t14-/m1/s1.
What are the key properties of methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1093106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).