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

C20H23N3O4S — CID 22422861

IUPAC6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide
SMILESCOc1ccccc1CNC(=O)CCCCCn1c(=O)[nH]c2ccsc2c1=O
InChIInChI=1S/C20H23N3O4S/c1-27-16-8-5-4-7-14(16)13-21-17(24)9-3-2-6-11-23-19(25)18-15(10-12-28-18)22-20(23)26/h4-5,7-8,10,12H,2-3,6,9,11,13H2,1H3,(H,21,24)(H,22,26)
InChIKeyJSJALXYTMJTFEW-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.64
Rot. Bonds9

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

6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide (PubChem CID 22422861) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide.

Molecular Properties

Compound Name6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide
PubChem CID22422861
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide
SMILESCOc1ccccc1CNC(=O)CCCCCn1c(=O)[nH]c2ccsc2c1=O
InChIInChI=1S/C20H23N3O4S/c1-27-16-8-5-4-7-14(16)13-21-17(24)9-3-2-6-11-23-19(25)18-15(10-12-28-18)22-20(23)26/h4-5,7-8,10,12H,2-3,6,9,11,13H2,1H3,(H,21,24)(H,22,26)
InChIKeyJSJALXYTMJTFEW-UHFFFAOYSA-N
XLogP2.64
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide?
The IUPAC name of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide (CID 22422861) is 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide.
What is the SMILES notation for 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide?
The canonical SMILES for 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide is COc1ccccc1CNC(=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-methoxyphenyl)methyl]hexanamide?
The InChIKey is JSJALXYTMJTFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-27-16-8-5-4-7-14(16)13-21-17(24)9-3-2-6-11-23-19(25)18-15(10-12-28-18)22-20(23)26/h4-5,7-8,10,12H,2-3,6,9,11,13H2,1H3,(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-methoxyphenyl)methyl]hexanamide?
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(2-methoxyphenyl)methyl]hexanamide has a molecular weight of 401.49 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyphenyl)methyl]hexanamide is sourced from PubChem (CID 22422861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).