6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide

C20H31N3O3S — CID 15987960

IUPAC6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide
SMILESCCCCC(CC)CNC(=O)CCCCCn1c(=O)[nH]c2ccsc2c1=O
InChIInChI=1S/C20H31N3O3S/c1-3-5-9-15(4-2)14-21-17(24)10-7-6-8-12-23-19(25)18-16(11-13-27-18)22-20(23)26/h11,13,15H,3-10,12,14H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyUDLHARYSDUVYAF-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.64
Rot. Bonds12

About 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide

6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide (PubChem CID 15987960) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide.

Molecular Properties

Compound Name6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide
PubChem CID15987960
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide
SMILESCCCCC(CC)CNC(=O)CCCCCn1c(=O)[nH]c2ccsc2c1=O
InChIInChI=1S/C20H31N3O3S/c1-3-5-9-15(4-2)14-21-17(24)10-7-6-8-12-23-19(25)18-16(11-13-27-18)22-20(23)26/h11,13,15H,3-10,12,14H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyUDLHARYSDUVYAF-UHFFFAOYSA-N
XLogP3.64
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
CID 15987974
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
CID 22423579
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
N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
CID 22422840
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 22422815
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 4583348
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
3-[3-(dimethylamino)propyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686617
7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 175356385

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide?
The IUPAC name of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide (CID 15987960) is 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide.
What is the SMILES notation for 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide?
The canonical SMILES for 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide is CCCCC(CC)CNC(=O)CCCCCn1c(=O)[nH]c2ccsc2c1=O.
What is the InChIKey of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide?
The InChIKey is UDLHARYSDUVYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-5-9-15(4-2)14-21-17(24)10-7-6-8-12-23-19(25)18-16(11-13-27-18)22-20(23)26/h11,13,15H,3-10,12,14H2,1-2H3,(H,21,24)(H,22,26).
What are the key properties of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide?
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide has a molecular weight of 393.55 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide is sourced from PubChem (CID 15987960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).