2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C23H26N4O4S — CID 6616434

IUPAC2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cc(Nc2nc(SCC(=O)NCC3CCCO3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C23H26N4O4S/c1-29-17-10-15(11-18(12-17)30-2)25-22-19-7-3-4-8-20(19)26-23(27-22)32-14-21(28)24-13-16-6-5-9-31-16/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyVTMUJYZNQDKDLG-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.78
Rot. Bonds9

About 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 6616434) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID6616434
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cc(Nc2nc(SCC(=O)NCC3CCCO3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C23H26N4O4S/c1-29-17-10-15(11-18(12-17)30-2)25-22-19-7-3-4-8-20(19)26-23(27-22)32-14-21(28)24-13-16-6-5-9-31-16/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyVTMUJYZNQDKDLG-UHFFFAOYSA-N
XLogP3.78
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 17412559
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 934223
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 934221
N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylquinazolin-2-yl)sulfanylacetamide
CID 7223501
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
CID 6616460
1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
CID 4301775
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 4112498
2-(2-methylquinazolin-4-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7145707
N-[(2S)-butan-2-yl]-2-[4-[[(2S)-oxolan-2-yl]methylamino]quinazolin-2-yl]sulfanylacetamide
CID 129359941
N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
CID 119103714
2-(2-ethylquinazolin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3749912
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124643

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 6616434) is 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is COc1cc(Nc2nc(SCC(=O)NCC3CCCO3)nc3ccccc23)cc(OC)c1.
What is the InChIKey of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VTMUJYZNQDKDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-29-17-10-15(11-18(12-17)30-2)25-22-19-7-3-4-8-20(19)26-23(27-22)32-14-21(28)24-13-16-6-5-9-31-16/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 454.55 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 6616434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).