methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate

C37H32N4O3S — CID 11563466

IUPACmethyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C37H32N4O3S/c1-43-29-22-20-28(21-23-29)41(25-26-12-4-3-5-13-26)35-30-15-7-9-17-32(30)39-37(40-35)38-24-27-14-6-10-18-33(27)45-34-19-11-8-16-31(34)36(42)44-2/h3-23H,24-25H2,1-2H3,(H,38,39,40)
InChIKeyBWEHTEHKLDANRX-UHFFFAOYSA-N
MW612.75 g/mol
LogP8.53
Rot. Bonds11

About methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate

methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate (PubChem CID 11563466) has the molecular formula C37H32N4O3S and a molecular weight of 612.75 g/mol. Its IUPAC name is methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
PubChem CID11563466
Molecular FormulaC37H32N4O3S
Molecular Weight612.75 g/mol
Exact Mass612.22
IUPAC Namemethyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C37H32N4O3S/c1-43-29-22-20-28(21-23-29)41(25-26-12-4-3-5-13-26)35-30-15-7-9-17-32(30)39-37(40-35)38-24-27-14-6-10-18-33(27)45-34-19-11-8-16-31(34)36(42)44-2/h3-23H,24-25H2,1-2H3,(H,38,39,40)
InChIKeyBWEHTEHKLDANRX-UHFFFAOYSA-N
XLogP8.53
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate 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

[2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 146891160
methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11692296
4-[[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]methyl]benzaldehyde
CID 143778192
methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate
CID 19800234
tert-butyl N-[2-[2-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]ethylamino]-2-oxoethyl]carbamate
CID 59237266
6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)-1,2-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(methoxymethyl)phenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 143177718
2-hydrazinyl-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11702079
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 58966840
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate
CID 142844682

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate (CID 11563466) is methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1.
What is the InChIKey of methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The InChIKey is BWEHTEHKLDANRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O3S/c1-43-29-22-20-28(21-23-29)41(25-26-12-4-3-5-13-26)35-30-15-7-9-17-32(30)39-37(40-35)38-24-27-14-6-10-18-33(27)45-34-19-11-8-16-31(34)36(42)44-2/h3-23H,24-25H2,1-2H3,(H,38,39,40).
What are the key properties of methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate has a molecular weight of 612.75 g/mol, XLogP of 8.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 11563466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).