ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate

C26H24N4O3S — CID 6616406

IUPACethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C26H24N4O3S/c1-2-33-25(32)19-12-14-20(15-13-19)28-23(31)17-34-26-29-22-11-7-6-10-21(22)24(30-26)27-16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyYHDZVZADPDMSAX-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.15
Rot. Bonds9

About ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 6616406) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID6616406
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Nameethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C26H24N4O3S/c1-2-33-25(32)19-12-14-20(15-13-19)28-23(31)17-34-26-29-22-11-7-6-10-21(22)24(30-26)27-16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyYHDZVZADPDMSAX-UHFFFAOYSA-N
XLogP5.15
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073910
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
N-(4-ethoxyphenyl)-2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanylacetamide
CID 5142311
ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616188
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 3623419
N-[4-(diethylsulfamoyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 27098326
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 4548502
3-[[2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18275768
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (CID 6616406) is ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is YHDZVZADPDMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-2-33-25(32)19-12-14-20(15-13-19)28-23(31)17-34-26-29-22-11-7-6-10-21(22)24(30-26)27-16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 472.57 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 6616406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).