2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide

C20H26ClN3O3S — CID 18079108

IUPAC2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C)Cn1c(SC(C)C(=O)NCC2CCCO2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H26ClN3O3S/c1-12(2)11-24-19(26)16-9-14(21)6-7-17(16)23-20(24)28-13(3)18(25)22-10-15-5-4-8-27-15/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,22,25)
InChIKeyZJAAYBWPQSMVTC-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.48
Rot. Bonds7

About 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide

2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 18079108) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID18079108
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C)Cn1c(SC(C)C(=O)NCC2CCCO2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H26ClN3O3S/c1-12(2)11-24-19(26)16-9-14(21)6-7-17(16)23-20(24)28-13(3)18(25)22-10-15-5-4-8-27-15/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,22,25)
InChIKeyZJAAYBWPQSMVTC-UHFFFAOYSA-N
XLogP3.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide (CID 18079108) is 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide is CC(C)Cn1c(SC(C)C(=O)NCC2CCCO2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is ZJAAYBWPQSMVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-12(2)11-24-19(26)16-9-14(21)6-7-17(16)23-20(24)28-13(3)18(25)22-10-15-5-4-8-27-15/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,22,25).
What are the key properties of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 423.97 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 18079108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).