5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one

C20H18N4O3S — CID 163337109

IUPAC5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
SMILESCC(C)C1C(=O)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N21
InChIInChI=1S/C20H18N4O3S/c1-12(2)17-19(25)22-18-15-5-3-4-6-16(15)21-20(23(17)18)28-11-13-7-9-14(10-8-13)24(26)27/h3-10,12,17H,11H2,1-2H3
InChIKeyXMFFEKAPPGHLHB-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.14
Rot. Bonds4

About 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one

5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one (PubChem CID 163337109) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
PubChem CID163337109
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
SMILESCC(C)C1C(=O)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N21
InChIInChI=1S/C20H18N4O3S/c1-12(2)17-19(25)22-18-15-5-3-4-6-16(15)21-20(23(17)18)28-11-13-7-9-14(10-8-13)24(26)27/h3-10,12,17H,11H2,1-2H3
InChIKeyXMFFEKAPPGHLHB-UHFFFAOYSA-N
XLogP4.14
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163336549
N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163335740
N-[(4-fluorophenyl)methyl]-2-[(2-oxo-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163335960
N-(4-methylphenyl)-2-[(2-oxo-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163335941
(3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
CID 1485191
2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione
CID 139943523
N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163336569
5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 17408580
N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163337470
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
CID 135592274
N-butyl-3-[5-[(4-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163337628

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one?
The IUPAC name of 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one (CID 163337109) is 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one.
What is the SMILES notation for 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one?
The canonical SMILES for 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one is CC(C)C1C(=O)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N21.
What is the InChIKey of 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one?
The InChIKey is XMFFEKAPPGHLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12(2)17-19(25)22-18-15-5-3-4-6-16(15)21-20(23(17)18)28-11-13-7-9-14(10-8-13)24(26)27/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one?
5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one has a molecular weight of 394.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one is sourced from PubChem (CID 163337109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).