3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

C25H25N3O3S2 — CID 3635108

IUPAC3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C25H25N3O3S2/c29-20(18-7-2-1-3-8-18)17-32-25-26-22-19-9-4-5-10-21(19)33-23(22)24(30)28(25)12-6-11-27-13-15-31-16-14-27/h1-5,7-10H,6,11-17H2
InChIKeyDKELJORGKDLAJX-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.31
Rot. Bonds8

About 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 3635108) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID3635108
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C25H25N3O3S2/c29-20(18-7-2-1-3-8-18)17-32-25-26-22-19-9-4-5-10-21(19)33-23(22)24(30)28(25)12-6-11-27-13-15-31-16-14-27/h1-5,7-10H,6,11-17H2
InChIKeyDKELJORGKDLAJX-UHFFFAOYSA-N
XLogP4.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one 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

N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634812
2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18559111
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 3586874
N-(4-methoxyphenyl)-2-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634809
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3683912
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one
CID 22589661
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2161219
2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4805168
2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 24618686
3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3516966
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087616
N-(furan-2-ylmethyl)-2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5049164

Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 3635108) is 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)c1ccccc1.
What is the InChIKey of 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is DKELJORGKDLAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c29-20(18-7-2-1-3-8-18)17-32-25-26-22-19-9-4-5-10-21(19)33-23(22)24(30)28(25)12-6-11-27-13-15-31-16-14-27/h1-5,7-10H,6,11-17H2.
What are the key properties of 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 479.63 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3635108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).