4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide

C13H17N3O4S — CID 15987974

IUPAC4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O
InChIInChI=1S/C13H17N3O4S/c1-20-7-5-14-10(17)3-2-6-16-12(18)11-9(4-8-21-11)15-13(16)19/h4,8H,2-3,5-7H2,1H3,(H,14,17)(H,15,19)
InChIKeySBQQIDQOYARONJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.29
Rot. Bonds7

About 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide

4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide (PubChem CID 15987974) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
PubChem CID15987974
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O
InChIInChI=1S/C13H17N3O4S/c1-20-7-5-14-10(17)3-2-6-16-12(18)11-9(4-8-21-11)15-13(16)19/h4,8H,2-3,5-7H2,1H3,(H,14,17)(H,15,19)
InChIKeySBQQIDQOYARONJ-UHFFFAOYSA-N
XLogP0.29
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
CID 22423579
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 22422815
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
CID 22422840
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 4583348
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide
CID 15987960
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-phenylpentanamide
CID 22422855
ethyl 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanoate
CID 22449763
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)hexanamide
CID 4191578
3-(2-hydroxyethyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 2732863
3-[3-(dimethylamino)propyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686617
3-(2,2-dimethoxyethyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686615

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide?
The IUPAC name of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide (CID 15987974) is 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide is COCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O.
What is the InChIKey of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide?
The InChIKey is SBQQIDQOYARONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-20-7-5-14-10(17)3-2-6-16-12(18)11-9(4-8-21-11)15-13(16)19/h4,8H,2-3,5-7H2,1H3,(H,14,17)(H,15,19).
What are the key properties of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide?
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide has a molecular weight of 311.36 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 15987974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).