2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

About 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 41188761) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name	2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID	41188761
Molecular Formula	C22H20ClN3O4S
Molecular Weight	457.94 g/mol
Exact Mass	457.09
IUPAC Name	2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILES	C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nc2ccc(Cl)cc2c1=O
InChI	InChI=1S/C22H20ClN3O4S/c1-2-9-26-21(28)16-10-14(23)7-8-17(16)25-22(26)31-13-20(27)24-11-15-12-29-18-5-3-4-6-19(18)30-15/h2-8,10,15H,1,9,11-13H2,(H,24,27)/t15-/m0/s1
InChIKey	FBUYOSUFENJKIH-HNNXBMFYSA-N
XLogP	3.28
TPSA	82.45 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The IUPAC name of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 41188761) is 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The canonical SMILES for 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nc2ccc(Cl)cc2c1=O.

What is the InChIKey of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The InChIKey is FBUYOSUFENJKIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-2-9-26-21(28)16-10-14(23)7-8-17(16)25-22(26)31-13-20(27)24-11-15-12-29-18-5-3-4-6-19(18)30-15/h2-8,10,15H,1,9,11-13H2,(H,24,27)/t15-/m0/s1.

What are the key properties of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 457.94 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 41188761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).