ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate

C17H20N2O3S — CID 2830700

IUPACethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate
SMILESCCOC(=O)C1CCCn2c1nc1sc3c(c1c2=O)CCCC3
InChIInChI=1S/C17H20N2O3S/c1-2-22-17(21)11-7-5-9-19-14(11)18-15-13(16(19)20)10-6-3-4-8-12(10)23-15/h11H,2-9H2,1H3
InChIKeyYPKAKLVINSHOEK-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.78
Rot. Bonds2

About ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate

ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate (PubChem CID 2830700) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate
PubChem CID2830700
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate
SMILESCCOC(=O)C1CCCn2c1nc1sc3c(c1c2=O)CCCC3
InChIInChI=1S/C17H20N2O3S/c1-2-22-17(21)11-7-5-9-19-14(11)18-15-13(16(19)20)10-6-3-4-8-12(10)23-15/h11H,2-9H2,1H3
InChIKeyYPKAKLVINSHOEK-UHFFFAOYSA-N
XLogP2.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-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

1,2,3,4,7,8,9,10-Octahydro-12H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidin-12-one
CID 621369
ethyl (4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetate
CID 341388
3-Methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 649357
2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2119318
Ethyl 3-(2-ethoxy-1-methyl-2-oxoethyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxylate
CID 2792868
1-[3-(4-keto-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-2-yl)propanoyl]isonipecotic acid ethyl ester
CID 24983132
3-methyl-2-[(2-morpholin-4-ylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1129284
ethyl 4-[(12-oxo-1,2,3,4-tetrahydro-12H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidin-7-yl)carbonyl]piperazine-1-carboxylate
CID 16194215
ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-3-carboxylate
CID 42601219
3-Ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 660755
Ethyl 4-[3-(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate
CID 3236278
1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide
CID 24978652

Frequently Asked Questions

What is the IUPAC name of ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate?
The IUPAC name of ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate (CID 2830700) is ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate.
What is the SMILES notation for ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate?
The canonical SMILES for ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate is CCOC(=O)C1CCCn2c1nc1sc3c(c1c2=O)CCCC3.
What is the InChIKey of ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate?
The InChIKey is YPKAKLVINSHOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-22-17(21)11-7-5-9-19-14(11)18-15-13(16(19)20)10-6-3-4-8-12(10)23-15/h11H,2-9H2,1H3.
What are the key properties of ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate?
ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-triene-4-carboxylate is sourced from PubChem (CID 2830700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).