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

C15H21N3O2S2 — CID 7475368

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2
InChIInChI=1S/C15H21N3O2S2/c1-17-14(20)13-11(6-9-21-13)16-15(17)22-10-12(19)18-7-4-2-3-5-8-18/h2-10H2,1H3
InChIKeyCTWGMJLKSQTFNR-UHFFFAOYSA-N
MW339.49 g/mol
LogP1.92
Rot. Bonds3

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

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7475368) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7475368
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2
InChIInChI=1S/C15H21N3O2S2/c1-17-14(20)13-11(6-9-21-13)16-15(17)22-10-12(19)18-7-4-2-3-5-8-18/h2-10H2,1H3
InChIKeyCTWGMJLKSQTFNR-UHFFFAOYSA-N
XLogP1.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 51.92
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-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7475368) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is CTWGMJLKSQTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-17-14(20)13-11(6-9-21-13)16-15(17)22-10-12(19)18-7-4-2-3-5-8-18/h2-10H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 339.49 g/mol, XLogP of 1.92, 3 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-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7475368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).