3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H21N3O2S2 — CID 130188546

IUPAC3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2sc3ccccc3c2c(=O)n1C1CC1)N1CCCCC1
InChIInChI=1S/C20H21N3O2S2/c24-16(22-10-4-1-5-11-22)12-26-20-21-18-17(19(25)23(20)13-8-9-13)14-6-2-3-7-15(14)27-18/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyJOPSTJAPEDJJGA-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.05
Rot. Bonds4

About 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 130188546) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID130188546
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2sc3ccccc3c2c(=O)n1C1CC1)N1CCCCC1
InChIInChI=1S/C20H21N3O2S2/c24-16(22-10-4-1-5-11-22)12-26-20-21-18-17(19(25)23(20)13-8-9-13)14-6-2-3-7-15(14)27-18/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyJOPSTJAPEDJJGA-UHFFFAOYSA-N
XLogP4.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
(3R)-1-[2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8981662
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
3-cyclopentyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 78764352
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42968012
3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 24571398
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2433607
1-cyclohexyl-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-olate
CID 1225060
3-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24605212
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1139951
3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9346460
3-cyclopropyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41402253

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 130188546) is 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(CSc1nc2sc3ccccc3c2c(=O)n1C1CC1)N1CCCCC1.
What is the InChIKey of 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JOPSTJAPEDJJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c24-16(22-10-4-1-5-11-22)12-26-20-21-18-17(19(25)23(20)13-8-9-13)14-6-2-3-7-15(14)27-18/h2-3,6-7,13H,1,4-5,8-12H2.
What are the key properties of 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 130188546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).