ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate

C21H27N3O4S — CID 24983132

IUPACethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C21H27N3O4S/c1-2-28-21(27)13-9-11-24(12-10-13)17(25)8-7-16-22-19(26)18-14-5-3-4-6-15(14)29-20(18)23-16/h13H,2-12H2,1H3,(H,22,23,26)
InChIKeyPDYYLYJPZRUTHU-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.60
Rot. Bonds5

About ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate

ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate (PubChem CID 24983132) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate
PubChem CID24983132
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nameethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C21H27N3O4S/c1-2-28-21(27)13-9-11-24(12-10-13)17(25)8-7-16-22-19(26)18-14-5-3-4-6-15(14)29-20(18)23-16/h13H,2-12H2,1H3,(H,22,23,26)
InChIKeyPDYYLYJPZRUTHU-UHFFFAOYSA-N
XLogP2.60
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate (CID 24983132) is ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate?
The InChIKey is PDYYLYJPZRUTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-2-28-21(27)13-9-11-24(12-10-13)17(25)8-7-16-22-19(26)18-14-5-3-4-6-15(14)29-20(18)23-16/h13H,2-12H2,1H3,(H,22,23,26).
What are the key properties of ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 24983132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).