2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C16H23N3O2S2 — CID 7475414

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2
InChIInChI=1S/C16H23N3O2S2/c1-2-19-15(21)14-12(7-10-22-14)17-16(19)23-11-13(20)18-8-5-3-4-6-9-18/h2-11H2,1H3
InChIKeyFATMLDWYDYOTJT-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.41
Rot. Bonds4

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7475414) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7475414
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2
InChIInChI=1S/C16H23N3O2S2/c1-2-19-15(21)14-12(7-10-22-14)17-16(19)23-11-13(20)18-8-5-3-4-6-9-18/h2-11H2,1H3
InChIKeyFATMLDWYDYOTJT-UHFFFAOYSA-N
XLogP2.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7475414) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is FATMLDWYDYOTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-2-19-15(21)14-12(7-10-22-14)17-16(19)23-11-13(20)18-8-5-3-4-6-9-18/h2-11H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 353.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7475414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).