2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C20H23N3O2S3 — CID 2118730

IUPAC2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H](SCC(=O)N1CCCCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H23N3O2S3/c1-13(27-12-16(24)23-8-4-2-3-5-9-23)18-21-19(25)17-14(11-28-20(17)22-18)15-7-6-10-26-15/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,21,22,25)/t13-/m1/s1
InChIKeyDJHZJHJUQSURBW-CYBMUJFWSA-N
MW433.62 g/mol
LogP4.91
Rot. Bonds5

About 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2118730) has the molecular formula C20H23N3O2S3 and a molecular weight of 433.62 g/mol. Its IUPAC name is 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2118730
Molecular FormulaC20H23N3O2S3
Molecular Weight433.62 g/mol
Exact Mass433.10
IUPAC Name2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H](SCC(=O)N1CCCCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H23N3O2S3/c1-13(27-12-16(24)23-8-4-2-3-5-9-23)18-21-19(25)17-14(11-28-20(17)22-18)15-7-6-10-26-15/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,21,22,25)/t13-/m1/s1
InChIKeyDJHZJHJUQSURBW-CYBMUJFWSA-N
XLogP4.91
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602484
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] cyclopentanecarboxylate
CID 7932821
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
CID 8818849
2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26008174
2-[(1S)-1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9291616
2-[(1R)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882505
2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41104023
2-[(1R)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41104025
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-cyclopentylacetate
CID 7932863

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2118730) is 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H](SCC(=O)N1CCCCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DJHZJHJUQSURBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N3O2S3/c1-13(27-12-16(24)23-8-4-2-3-5-9-23)18-21-19(25)17-14(11-28-20(17)22-18)15-7-6-10-26-15/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,21,22,25)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 433.62 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2118730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).