ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate

C21H25N3O4S2 — CID 3243922

IUPACethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1
InChIInChI=1S/C21H25N3O4S2/c1-2-28-17(25)14-29-21-22-18-15-6-3-4-7-16(15)30-19(18)20(26)24(21)9-5-8-23-10-12-27-13-11-23/h3-4,6-7H,2,5,8-14H2,1H3
InChIKeyZTZGHGIXEJYDBR-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.99
Rot. Bonds8

About ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 3243922) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID3243922
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Nameethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1
InChIInChI=1S/C21H25N3O4S2/c1-2-28-17(25)14-29-21-22-18-15-6-3-4-7-16(15)30-19(18)20(26)24(21)9-5-8-23-10-12-27-13-11-23/h3-4,6-7H,2,5,8-14H2,1H3
InChIKeyZTZGHGIXEJYDBR-UHFFFAOYSA-N
XLogP2.99
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate (CID 3243922) is ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1.
What is the InChIKey of ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is ZTZGHGIXEJYDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-2-28-17(25)14-29-21-22-18-15-6-3-4-7-16(15)30-19(18)20(26)24(21)9-5-8-23-10-12-27-13-11-23/h3-4,6-7H,2,5,8-14H2,1H3.
What are the key properties of ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 447.58 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3243922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).