N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide

C21H20BrN3O4S — CID 42983705

IUPACN-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
SMILESCCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H20BrN3O4S/c1-3-8-25-20(27)15-9-13(22)4-6-16(15)24-21(25)30-12(2)19(26)23-14-5-7-17-18(10-14)29-11-28-17/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,23,26)
InChIKeyFAPRIZDDARVJBL-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.42
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 42983705) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
PubChem CID42983705
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
SMILESCCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H20BrN3O4S/c1-3-8-25-20(27)15-9-13(22)4-6-16(15)24-21(25)30-12(2)19(26)23-14-5-7-17-18(10-14)29-11-28-17/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,23,26)
InChIKeyFAPRIZDDARVJBL-UHFFFAOYSA-N
XLogP4.42
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide
CID 18291460
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8627756
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42897364
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2521505
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8852170

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide (CID 42983705) is N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide is CCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Br)cc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is FAPRIZDDARVJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-3-8-25-20(27)15-9-13(22)4-6-16(15)24-21(25)30-12(2)19(26)23-14-5-7-17-18(10-14)29-11-28-17/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 490.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 42983705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).