1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C17H23N3OS2 — CID 39075356

IUPAC1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCc1cc2c(SCC(=O)N3CCCCCC3)nc(C)nc2s1
InChIInChI=1S/C17H23N3OS2/c1-3-13-10-14-16(18-12(2)19-17(14)23-13)22-11-15(21)20-8-6-4-5-7-9-20/h10H,3-9,11H2,1-2H3
InChIKeyOVXWUVGDAXPXBW-UHFFFAOYSA-N
MW349.53 g/mol
LogP4.06
Rot. Bonds4

About 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 39075356) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID39075356
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCc1cc2c(SCC(=O)N3CCCCCC3)nc(C)nc2s1
InChIInChI=1S/C17H23N3OS2/c1-3-13-10-14-16(18-12(2)19-17(14)23-13)22-11-15(21)20-8-6-4-5-7-9-20/h10H,3-9,11H2,1-2H3
InChIKeyOVXWUVGDAXPXBW-UHFFFAOYSA-N
XLogP4.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone with MolForge

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Related Compounds

2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 35477134
N-cyclohexyl-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 39075427
6-ethyl-2-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 6458221
N-butyl-N-ethyl-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 39075413
5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28896346
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3208237
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 39083209
2-(3-ethyl-6,7-dimethylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 857528
2-(6-amino-2,5-dimethylpyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 114236393
ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
CID 103334493
1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
CID 856908
6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1123745

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 39075356) is 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is CCc1cc2c(SCC(=O)N3CCCCCC3)nc(C)nc2s1.
What is the InChIKey of 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is OVXWUVGDAXPXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-3-13-10-14-16(18-12(2)19-17(14)23-13)22-11-15(21)20-8-6-4-5-7-9-20/h10H,3-9,11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 349.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 39075356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).