2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C21H28N4O3S — CID 7588022

IUPAC2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1
InChIInChI=1S/C21H28N4O3S/c1-24(2)11-12-25-18-10-5-4-9-17(18)20(23-21(25)27)29-14-19(26)22-15-7-6-8-16(13-15)28-3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,22,26)
InChIKeyCAJXPZHLDSUYHF-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.42
Rot. Bonds8

About 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 7588022) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID7588022
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1
InChIInChI=1S/C21H28N4O3S/c1-24(2)11-12-25-18-10-5-4-9-17(18)20(23-21(25)27)29-14-19(26)22-15-7-6-8-16(13-15)28-3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,22,26)
InChIKeyCAJXPZHLDSUYHF-UHFFFAOYSA-N
XLogP2.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 18578819
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18578820
N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41017807
N-(2,4-dimethoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18578565
N-(4-chlorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 7588050
N-(3-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41017648
N-(3-acetylphenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41017654
2-[[1-[2-(diethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 42524645
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7385550
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41245892
dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium
CID 7588059
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 41017805

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 7588022) is 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1.
What is the InChIKey of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is CAJXPZHLDSUYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-24(2)11-12-25-18-10-5-4-9-17(18)20(23-21(25)27)29-14-19(26)22-15-7-6-8-16(13-15)28-3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,22,26).
What are the key properties of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 416.55 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 7588022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).