3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide

C28H25ClN4O2S — CID 15988166

IUPAC3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCCc1ccccc1
InChIInChI=1S/C28H25ClN4O2S/c29-21-12-10-20(11-13-21)18-36-28-32-23-9-5-4-8-22(23)26-31-24(27(35)33(26)28)14-15-25(34)30-17-16-19-6-2-1-3-7-19/h1-13,24H,14-18H2,(H,30,34)
InChIKeyUKAFFAMYYGMTHJ-UHFFFAOYSA-N
MW517.05 g/mol
LogP5.37
Rot. Bonds8

About 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide

3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (PubChem CID 15988166) has the molecular formula C28H25ClN4O2S and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
PubChem CID15988166
Molecular FormulaC28H25ClN4O2S
Molecular Weight517.05 g/mol
Exact Mass516.14
IUPAC Name3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCCc1ccccc1
InChIInChI=1S/C28H25ClN4O2S/c29-21-12-10-20(11-13-21)18-36-28-32-23-9-5-4-8-22(23)26-31-24(27(35)33(26)28)14-15-25(34)30-17-16-19-6-2-1-3-7-19/h1-13,24H,14-18H2,(H,30,34)
InChIKeyUKAFFAMYYGMTHJ-UHFFFAOYSA-N
XLogP5.37
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-({2-methyl-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-5-yl}sulfanyl)-N-(2-phenylethyl)acetamide
CID 16028657
2-(5-{[(2-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-[(thiophen-2-yl)methyl]acetamide
CID 3326089
N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 4247425
N-benzyl-3-[5-({[(4-ethylphenyl)carbamoyl]methyl}sulfanyl)-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl]propanamide
CID 5061195
3-(5-{[(4-methylphenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 5067161
N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 5086813
N-cyclohexyl-2-[5-[(4-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 5086815
2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylacetamide
CID 5086818
2-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylacetamide
CID 5086820
2-(5-((4-fluorobenzyl)thio)-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-phenethylacetamide
CID 5162264
N-(4-fluorobenzyl)-3-{5-[(2-fluorobenzyl)thio]-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-2-yl}propanamide
CID 5171198
N-cyclohexyl-2-({3-oxo-2-phenyl-2H,3H-imidazo[1,2-c]quinazolin-5-yl}sulfanyl)acetamide
CID 9550359

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (CID 15988166) is 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCCc1ccccc1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is UKAFFAMYYGMTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2S/c29-21-12-10-20(11-13-21)18-36-28-32-23-9-5-4-8-22(23)26-31-24(27(35)33(26)28)14-15-25(34)30-17-16-19-6-2-1-3-7-19/h1-13,24H,14-18H2,(H,30,34).
What are the key properties of 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 517.05 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 15988166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).