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

C27H23ClN4O3S — CID 4258829

IUPAC2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4ccccc4Cl)N3C2=O)cc1
InChIInChI=1S/C27H23ClN4O3S/c1-35-19-12-10-17(11-13-19)15-29-24(33)14-23-26(34)32-25(30-23)20-7-3-5-9-22(20)31-27(32)36-16-18-6-2-4-8-21(18)28/h2-13,23H,14-16H2,1H3,(H,29,33)
InChIKeyUKPJNCWKPNRJTO-UHFFFAOYSA-N
MW519.03 g/mol
LogP4.95
Rot. Bonds7

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

2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 4258829) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID4258829
Molecular FormulaC27H23ClN4O3S
Molecular Weight519.03 g/mol
Exact Mass518.12
IUPAC Name2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4ccccc4Cl)N3C2=O)cc1
InChIInChI=1S/C27H23ClN4O3S/c1-35-19-12-10-17(11-13-19)15-29-24(33)14-23-26(34)32-25(30-23)20-7-3-5-9-22(20)31-27(32)36-16-18-6-2-4-8-21(18)28/h2-13,23H,14-16H2,1H3,(H,29,33)
InChIKeyUKPJNCWKPNRJTO-UHFFFAOYSA-N
XLogP4.95
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
CID 5172270
2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4258828
N-[(4-methoxyphenyl)methyl]-2-[3-oxo-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 4258564
2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4258827
2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 98354843
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-3-oxo-2-phenyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 92725955
(2R)-N-(4-ethylphenyl)-2-[[(2R)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 98357613
N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 4049878
3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 98355155
(2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide
CID 98357720
2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46369680
N-[(4-fluorophenyl)methyl]-2-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 5130240

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 4258829) is 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4ccccc4Cl)N3C2=O)cc1.
What is the InChIKey of 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is UKPJNCWKPNRJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-35-19-12-10-17(11-13-19)15-29-24(33)14-23-26(34)32-25(30-23)20-7-3-5-9-22(20)31-27(32)36-16-18-6-2-4-8-21(18)28/h2-13,23H,14-16H2,1H3,(H,29,33).
What are the key properties of 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 519.03 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4258829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).