3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C19H23N3OS2 — CID 4581357

IUPAC3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCC1CCCCN1CCn1c(=S)[nH]c2c(sc3ccccc32)c1=O
InChIInChI=1S/C19H23N3OS2/c1-2-13-7-5-6-10-21(13)11-12-22-18(23)17-16(20-19(22)24)14-8-3-4-9-15(14)25-17/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,20,24)
InChIKeyRXEIHGFQHMHMFE-UHFFFAOYSA-N
MW373.55 g/mol
LogP4.54
Rot. Bonds4

About 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 4581357) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID4581357
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCC1CCCCN1CCn1c(=S)[nH]c2c(sc3ccccc32)c1=O
InChIInChI=1S/C19H23N3OS2/c1-2-13-7-5-6-10-21(13)11-12-22-18(23)17-16(20-19(22)24)14-8-3-4-9-15(14)25-17/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,20,24)
InChIKeyRXEIHGFQHMHMFE-UHFFFAOYSA-N
XLogP4.54
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[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

6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 92694708
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 98469782
3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2967752
14-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
CID 44562932
1-[4-(2-ethylpiperidin-1-yl)butyl]-8-hydroxyquinazoline-2,4-dione
CID 16660551
5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 98188077
3-[[(2R)-2-ethylpiperidin-1-yl]methyl]-1H-indole
CID 730166
2-[(2S)-2-ethylpiperidin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 919474
[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-2-yl]methanesulfonamide
CID 166371195
N-[2-(2-ethylpiperidin-1-yl)ethyl]-1H-indazole-3-carboxamide
CID 154737859
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46369733

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 4581357) is 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CCC1CCCCN1CCn1c(=S)[nH]c2c(sc3ccccc32)c1=O.
What is the InChIKey of 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is RXEIHGFQHMHMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-2-13-7-5-6-10-21(13)11-12-22-18(23)17-16(20-19(22)24)14-8-3-4-9-15(14)25-17/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,20,24).
What are the key properties of 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 373.55 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4581357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).