N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

C23H23N5O4S — CID 3250003

IUPACN-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESCCCCNC(=O)CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O
InChIInChI=1S/C23H23N5O4S/c1-2-3-11-24-20(29)13-19-22(30)27-21(25-19)17-9-4-5-10-18(17)26-23(27)33-14-15-7-6-8-16(12-15)28(31)32/h4-10,12,19H,2-3,11,13-14H2,1H3,(H,24,29)
InChIKeyRQMNMRVPCTVDON-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.79
Rot. Bonds8

About N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 3250003) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
PubChem CID3250003
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC NameN-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESCCCCNC(=O)CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O
InChIInChI=1S/C23H23N5O4S/c1-2-3-11-24-20(29)13-19-22(30)27-21(25-19)17-9-4-5-10-18(17)26-23(27)33-14-15-7-6-8-16(12-15)28(31)32/h4-10,12,19H,2-3,11,13-14H2,1H3,(H,24,29)
InChIKeyRQMNMRVPCTVDON-UHFFFAOYSA-N
XLogP3.79
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 3250003) is N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O.
What is the InChIKey of N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The InChIKey is RQMNMRVPCTVDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-2-3-11-24-20(29)13-19-22(30)27-21(25-19)17-9-4-5-10-18(17)26-23(27)33-14-15-7-6-8-16(12-15)28(31)32/h4-10,12,19H,2-3,11,13-14H2,1H3,(H,24,29).
What are the key properties of N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[(3-nitrophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 3250003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).