ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate

C18H25N3O2S — CID 176678206

IUPACethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate
SMILESCC.CCOC(=O)C1=CN(c2ccnc3c2c(C)cn3C)CCS1
InChIInChI=1S/C16H19N3O2S.C2H6/c1-4-21-16(20)13-10-19(7-8-22-13)12-5-6-17-15-14(12)11(2)9-18(15)3;1-2/h5-6,9-10H,4,7-8H2,1-3H3;1-2H3
InChIKeyXBPHNJCEYRQITC-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.87
Rot. Bonds3

About ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate

ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate (PubChem CID 176678206) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate
PubChem CID176678206
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Nameethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate
SMILESCC.CCOC(=O)C1=CN(c2ccnc3c2c(C)cn3C)CCS1
InChIInChI=1S/C16H19N3O2S.C2H6/c1-4-21-16(20)13-10-19(7-8-22-13)12-5-6-17-15-14(12)11(2)9-18(15)3;1-2/h5-6,9-10H,4,7-8H2,1-3H3;1-2H3
InChIKeyXBPHNJCEYRQITC-UHFFFAOYSA-N
XLogP3.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-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

ethyl 2-[2-(4-aminopyrazol-1-yl)ethylamino]pyridine-3-carboxylate
CID 115320159
ethyl 8-ethyl-5-(4-methylpiperazin-1-yl)-7-oxo-1,8-naphthyridine-4-carboxylate
CID 70581183
ethyl 7-bromo-3-methylimidazo[4,5-b]pyridine-2-carboxylate
CID 131624320
ethyl 2-[(1,4-dimethylpiperidin-4-yl)methylamino]pyridine-3-carboxylate
CID 107164465
ethyl 2-[2-(4-methylpyrazol-1-yl)ethylamino]pyridine-3-carboxylate
CID 104530067
ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate
CID 104695484
ethyl 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4777079
ethyl 6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine-2-carboxylate
CID 18183087
ethyl 2-[(3-chlorophenyl)methyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate
CID 139915513
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
ethyl 1-(2-methylphenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 139230217
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate?
The IUPAC name of ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate (CID 176678206) is ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate?
The canonical SMILES for ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate is CC.CCOC(=O)C1=CN(c2ccnc3c2c(C)cn3C)CCS1.
What is the InChIKey of ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate?
The InChIKey is XBPHNJCEYRQITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.C2H6/c1-4-21-16(20)13-10-19(7-8-22-13)12-5-6-17-15-14(12)11(2)9-18(15)3;1-2/h5-6,9-10H,4,7-8H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate?
ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate is sourced from PubChem (CID 176678206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).