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

C28H25ClN4O2S — CID 15988168

IUPAC3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCCc1ccccc1
InChIInChI=1S/C28H25ClN4O2S/c29-21-10-6-9-20(17-21)18-36-28-32-23-12-5-4-11-22(23)26-31-24(27(35)33(26)28)13-14-25(34)30-16-15-19-7-2-1-3-8-19/h1-12,17,24H,13-16,18H2,(H,30,34)
InChIKeyIIXYRQXSGFHZLV-UHFFFAOYSA-N
MW517.05 g/mol
LogP5.37
Rot. Bonds8

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

3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (PubChem CID 15988168) has the molecular formula C28H25ClN4O2S and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
PubChem CID15988168
Molecular FormulaC28H25ClN4O2S
Molecular Weight517.05 g/mol
Exact Mass516.14
IUPAC Name3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCCc1ccccc1
InChIInChI=1S/C28H25ClN4O2S/c29-21-10-6-9-20(17-21)18-36-28-32-23-12-5-4-11-22(23)26-31-24(27(35)33(26)28)13-14-25(34)30-16-15-19-7-2-1-3-8-19/h1-12,17,24H,13-16,18H2,(H,30,34)
InChIKeyIIXYRQXSGFHZLV-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (CID 15988168) is 3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCCc1ccccc1.
What is the InChIKey of 3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is IIXYRQXSGFHZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2S/c29-21-10-6-9-20(17-21)18-36-28-32-23-12-5-4-11-22(23)26-31-24(27(35)33(26)28)13-14-25(34)30-16-15-19-7-2-1-3-8-19/h1-12,17,24H,13-16,18H2,(H,30,34).
What are the key properties of 3-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
3-[5-[(3-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-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 15988168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).