3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

C24H28N4O2S — CID 16804777

IUPAC3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESCCCCCn1c(SCc2ccccn2)nc2cc(C(=O)N3CCCC3)ccc2c1=O
InChIInChI=1S/C24H28N4O2S/c1-2-3-6-15-28-23(30)20-11-10-18(22(29)27-13-7-8-14-27)16-21(20)26-24(28)31-17-19-9-4-5-12-25-19/h4-5,9-12,16H,2-3,6-8,13-15,17H2,1H3
InChIKeyDSTQURGOCGYFAN-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.51
Rot. Bonds8

About 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (PubChem CID 16804777) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
PubChem CID16804777
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESCCCCCn1c(SCc2ccccn2)nc2cc(C(=O)N3CCCC3)ccc2c1=O
InChIInChI=1S/C24H28N4O2S/c1-2-3-6-15-28-23(30)20-11-10-18(22(29)27-13-7-8-14-27)16-21(20)26-24(28)31-17-19-9-4-5-12-25-19/h4-5,9-12,16H,2-3,6-8,13-15,17H2,1H3
InChIKeyDSTQURGOCGYFAN-UHFFFAOYSA-N
XLogP4.51
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
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 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (CID 16804777) is 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is CCCCCn1c(SCc2ccccn2)nc2cc(C(=O)N3CCCC3)ccc2c1=O.
What is the InChIKey of 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The InChIKey is DSTQURGOCGYFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-2-3-6-15-28-23(30)20-11-10-18(22(29)27-13-7-8-14-27)16-21(20)26-24(28)31-17-19-9-4-5-12-25-19/h4-5,9-12,16H,2-3,6-8,13-15,17H2,1H3.
What are the key properties of 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one has a molecular weight of 436.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 16804777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).