5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide

C16H21N3O4S — CID 3237043

IUPAC5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCC1CCCO1
InChIInChI=1S/C16H21N3O4S/c20-13(17-10-11-4-3-8-23-11)5-1-2-7-19-15(21)14-12(6-9-24-14)18-16(19)22/h6,9,11H,1-5,7-8,10H2,(H,17,20)(H,18,22)
InChIKeyTYBSYKGYLRCSJG-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.22
Rot. Bonds7

About 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide

5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide (PubChem CID 3237043) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide
PubChem CID3237043
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCC1CCCO1
InChIInChI=1S/C16H21N3O4S/c20-13(17-10-11-4-3-8-23-11)5-1-2-7-19-15(21)14-12(6-9-24-14)18-16(19)22/h6,9,11H,1-5,7-8,10H2,(H,17,20)(H,18,22)
InChIKeyTYBSYKGYLRCSJG-UHFFFAOYSA-N
XLogP1.22
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.22
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 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide?
The IUPAC name of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide (CID 3237043) is 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide.
What is the SMILES notation for 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide?
The canonical SMILES for 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide is O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCC1CCCO1.
What is the InChIKey of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide?
The InChIKey is TYBSYKGYLRCSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c20-13(17-10-11-4-3-8-23-11)5-1-2-7-19-15(21)14-12(6-9-24-14)18-16(19)22/h6,9,11H,1-5,7-8,10H2,(H,17,20)(H,18,22).
What are the key properties of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide?
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide has a molecular weight of 351.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)pentanamide is sourced from PubChem (CID 3237043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).