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

C17H25N3O3S2 — CID 7475448

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2
InChIInChI=1S/C17H25N3O3S2/c1-23-10-9-20-16(22)15-13(6-11-24-15)18-17(20)25-12-14(21)19-7-4-2-3-5-8-19/h2-12H2,1H3
InChIKeyWCDTXEXOUSHKQE-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.03
Rot. Bonds6

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

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7475448) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7475448
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2
InChIInChI=1S/C17H25N3O3S2/c1-23-10-9-20-16(22)15-13(6-11-24-15)18-17(20)25-12-14(21)19-7-4-2-3-5-8-19/h2-12H2,1H3
InChIKeyWCDTXEXOUSHKQE-UHFFFAOYSA-N
XLogP2.03
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-((3-(2-Methoxyethyl)-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 4644458
2-[2-(Azepan-1-yl)-2-oxoethyl]sulfanyl-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7475368
2-[2-(Azepan-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7475414
3-(2-methoxyethyl)-2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
CID 22430875
N-cyclohexyl-2-{[3-(2-methoxyethyl)-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 22430904
3-ethyl-6-methyl-2-((2-morpholino-2-oxoethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 3243866
3-(2-methoxyethyl)-6-methyl-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4652613
3-(2-methoxyethyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
CID 22430876
3-(2-methoxyethyl)-2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
CID 22430878
3,6-Dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4345180
3-(2-methoxyethyl)-6-methyl-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 3327459
3-(2-Methoxyethyl)-6-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3543693

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7475448) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COCCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is WCDTXEXOUSHKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-23-10-9-20-16(22)15-13(6-11-24-15)18-17(20)25-12-14(21)19-7-4-2-3-5-8-19/h2-12H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 383.54 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7475448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).