2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C18H23N3O2S2 — CID 78764191

IUPAC2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCCC2CC)nc2sccc2c1=O
InChIInChI=1S/C18H23N3O2S2/c1-3-9-21-17(23)14-8-11-24-16(14)19-18(21)25-12-15(22)20-10-6-5-7-13(20)4-2/h3,8,11,13H,1,4-7,9-10,12H2,2H3
InChIKeyZFERTLJDQQBQCE-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.53
Rot. Bonds6

About 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 78764191) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID78764191
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCCC2CC)nc2sccc2c1=O
InChIInChI=1S/C18H23N3O2S2/c1-3-9-21-17(23)14-8-11-24-16(14)19-18(21)25-12-15(22)20-10-6-5-7-13(20)4-2/h3,8,11,13H,1,4-7,9-10,12H2,2H3
InChIKeyZFERTLJDQQBQCE-UHFFFAOYSA-N
XLogP3.53
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764245
N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
3-ethyl-2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 35197962
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33335707
propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 102603041
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55418279
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 130188489
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 78762854
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42794276
N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55373822
2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8898376
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 40658523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 78764191) is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCCCC2CC)nc2sccc2c1=O.
What is the InChIKey of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZFERTLJDQQBQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-3-9-21-17(23)14-8-11-24-16(14)19-18(21)25-12-15(22)20-10-6-5-7-13(20)4-2/h3,8,11,13H,1,4-7,9-10,12H2,2H3.
What are the key properties of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 377.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78764191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).