6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one

C18H25N3O3S — CID 6618596

IUPAC6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCn1cnc2sc(C(=O)N3CCCCCC3)c(C)c2c1=O
InChIInChI=1S/C18H25N3O3S/c1-3-24-11-10-21-12-19-16-14(17(21)22)13(2)15(25-16)18(23)20-8-6-4-5-7-9-20/h12H,3-11H2,1-2H3
InChIKeyPSCVLWDNAALGGI-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.82
Rot. Bonds5

About 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one

6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 6618596) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID6618596
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCn1cnc2sc(C(=O)N3CCCCCC3)c(C)c2c1=O
InChIInChI=1S/C18H25N3O3S/c1-3-24-11-10-21-12-19-16-14(17(21)22)13(2)15(25-16)18(23)20-8-6-4-5-7-9-20/h12H,3-11H2,1-2H3
InChIKeyPSCVLWDNAALGGI-UHFFFAOYSA-N
XLogP2.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyethyl)-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065777
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775
ethyl 4-(5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 6618555
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
3-(2-ethoxyethyl)-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4075714
6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 5159967
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479870
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479751
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164
3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 20969297
propan-2-yl 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083

Frequently Asked Questions

What is the IUPAC name of 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 6618596) is 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one is CCOCCn1cnc2sc(C(=O)N3CCCCCC3)c(C)c2c1=O.
What is the InChIKey of 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PSCVLWDNAALGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-24-11-10-21-12-19-16-14(17(21)22)13(2)15(25-16)18(23)20-8-6-4-5-7-9-20/h12H,3-11H2,1-2H3.
What are the key properties of 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 363.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6618596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).