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

C20H26N4O4S — CID 3236278

IUPACethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C20H26N4O4S/c1-2-28-20(27)24-11-9-23(10-12-24)16(25)8-7-15-21-18(26)17-13-5-3-4-6-14(13)29-19(17)22-15/h2-12H2,1H3,(H,21,22,26)
InChIKeyIIZDRFHJMUKAQO-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.10
Rot. Bonds4

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

ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 3236278) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate
PubChem CID3236278
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Nameethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C20H26N4O4S/c1-2-28-20(27)24-11-9-23(10-12-24)16(25)8-7-15-21-18(26)17-13-5-3-4-6-14(13)29-19(17)22-15/h2-12H2,1H3,(H,21,22,26)
InChIKeyIIZDRFHJMUKAQO-UHFFFAOYSA-N
XLogP2.10
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate (CID 3236278) is ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is IIZDRFHJMUKAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-2-28-20(27)24-11-9-23(10-12-24)16(25)8-7-15-21-18(26)17-13-5-3-4-6-14(13)29-19(17)22-15/h2-12H2,1H3,(H,21,22,26).
What are the key properties of ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3236278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).