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

C17H18N4O3S — CID 3235589

IUPAC5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccnc1
InChIInChI=1S/C17H18N4O3S/c22-14(19-11-12-4-3-7-18-10-12)5-1-2-8-21-16(23)15-13(6-9-25-15)20-17(21)24/h3-4,6-7,9-10H,1-2,5,8,11H2,(H,19,22)(H,20,24)
InChIKeyPCNYFSHVJZINFJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.63
Rot. Bonds7

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

5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide (PubChem CID 3235589) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
PubChem CID3235589
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccnc1
InChIInChI=1S/C17H18N4O3S/c22-14(19-11-12-4-3-7-18-10-12)5-1-2-8-21-16(23)15-13(6-9-25-15)20-17(21)24/h3-4,6-7,9-10H,1-2,5,8,11H2,(H,19,22)(H,20,24)
InChIKeyPCNYFSHVJZINFJ-UHFFFAOYSA-N
XLogP1.63
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.63
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-(pyridin-3-ylmethyl)pentanamide?
The IUPAC name of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide (CID 3235589) is 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide.
What is the SMILES notation for 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide?
The canonical SMILES for 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide is O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccnc1.
What is the InChIKey of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide?
The InChIKey is PCNYFSHVJZINFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-14(19-11-12-4-3-7-18-10-12)5-1-2-8-21-16(23)15-13(6-9-25-15)20-17(21)24/h3-4,6-7,9-10H,1-2,5,8,11H2,(H,19,22)(H,20,24).
What are the key properties of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide?
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide has a molecular weight of 358.42 g/mol, XLogP of 1.63, 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-(pyridin-3-ylmethyl)pentanamide is sourced from PubChem (CID 3235589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).