ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C22H20N4O4S2 — CID 27400259

IUPACethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1
InChIInChI=1S/C22H20N4O4S2/c1-2-30-21(29)12-7-8-14-16(9-12)32-22(24-14)25-17(27)10-26-11-23-19-18(20(26)28)13-5-3-4-6-15(13)31-19/h7-9,11H,2-6,10H2,1H3,(H,24,25,27)
InChIKeyMHGOQGPLAZTDFR-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.76
Rot. Bonds5

About ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 27400259) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID27400259
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Nameethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1
InChIInChI=1S/C22H20N4O4S2/c1-2-30-21(29)12-7-8-14-16(9-12)32-22(24-14)25-17(27)10-26-11-23-19-18(20(26)28)13-5-3-4-6-15(13)31-19/h7-9,11H,2-6,10H2,1H3,(H,24,25,27)
InChIKeyMHGOQGPLAZTDFR-UHFFFAOYSA-N
XLogP3.76
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400256
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895598
butyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 18275977
N-(3-chloro-4-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629368
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883244
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629421
N-(3-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7104057
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629391
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide
CID 23768732
ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 44636499
methyl 2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849309
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 27400259) is ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is MHGOQGPLAZTDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-2-30-21(29)12-7-8-14-16(9-12)32-22(24-14)25-17(27)10-26-11-23-19-18(20(26)28)13-5-3-4-6-15(13)31-19/h7-9,11H,2-6,10H2,1H3,(H,24,25,27).
What are the key properties of ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 27400259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).