N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C23H26N4O4S — CID 137309633

IUPACN-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O4S/c1-4-26(14-21-24-18-8-6-5-7-17(18)22(28)25-21)23(29)16-9-10-20(19(13-16)27(30)31)32-12-11-15(2)3/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,24,25,28)
InChIKeyFXXGQJJTFGLXSL-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.63
Rot. Bonds9

About N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 137309633) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID137309633
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O4S/c1-4-26(14-21-24-18-8-6-5-7-17(18)22(28)25-21)23(29)16-9-10-20(19(13-16)27(30)31)32-12-11-15(2)3/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,24,25,28)
InChIKeyFXXGQJJTFGLXSL-UHFFFAOYSA-N
XLogP4.63
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
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

4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821149
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016
3-ethoxy-N-ethyl-4-(2-methylpropoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821138
N-ethyl-3-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821232
3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
CID 135962139
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135857848
N-ethyl-3-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135848570
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
CID 135955248
N-ethyl-2-methoxy-5-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 137301747
4-amino-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
CID 137100232
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-propan-2-ylurea
CID 135680669
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-indole-2-carboxamide
CID 135821179

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 137309633) is N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is FXXGQJJTFGLXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-26(14-21-24-18-8-6-5-7-17(18)22(28)25-21)23(29)16-9-10-20(19(13-16)27(30)31)32-12-11-15(2)3/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,24,25,28).
What are the key properties of N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 454.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 137309633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).