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

C38H35N5O2S — CID 11563551

IUPAC2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C38H35N5O2S/c1-3-39-37(44)32-17-9-12-20-35(32)46-34-19-11-7-15-28(34)25-40-38-41-33-18-10-8-16-31(33)36(42-38)43(26-27-13-5-4-6-14-27)29-21-23-30(45-2)24-22-29/h4-24H,3,25-26H2,1-2H3,(H,39,44)(H,40,41,42)
InChIKeyFUIWRCYBDJIWTF-UHFFFAOYSA-N
MW625.80 g/mol
LogP8.49
Rot. Bonds12

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

2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide (PubChem CID 11563551) has the molecular formula C38H35N5O2S and a molecular weight of 625.80 g/mol. Its IUPAC name is 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide.

Molecular Properties

Compound Name2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide
PubChem CID11563551
Molecular FormulaC38H35N5O2S
Molecular Weight625.80 g/mol
Exact Mass625.25
IUPAC Name2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C38H35N5O2S/c1-3-39-37(44)32-17-9-12-20-35(32)46-34-19-11-7-15-28(34)25-40-38-41-33-18-10-8-16-31(33)36(42-38)43(26-27-13-5-4-6-14-27)29-21-23-30(45-2)24-22-29/h4-24H,3,25-26H2,1-2H3,(H,39,44)(H,40,41,42)
InChIKeyFUIWRCYBDJIWTF-UHFFFAOYSA-N
XLogP8.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide with MolForge

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Related Compounds

4-[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]-N,N-dimethylbenzamide
CID 3233030
N-{3-[ethyl(3-methylphenyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990782
N-{3-[cyclohexyl(methyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990784
N-{3-[benzyl(methyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 16034274
2-[(4-methoxyphenyl)amino]-N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}quinoline-4-carboxamide
CID 16034361
2-[[2-Methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]benzoyl]amino]ethyl selenocyanate
CID 137636221
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-methoxybenzamide
CID 145969384
6-(3-Aminopropylamino)-10-methoxythiochromeno[2,3-c]quinolin-12-one
CID 139572264
2-[(4-Methoxyphenyl)amino]-N-[(thiophen-2-YL)methyl]quinoline-4-carboxamide
CID 15990763
2-[(4-methoxyphenyl)amino]-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 3242100
N-benzyl-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 15990780
N-{3-[benzyl(butyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990786

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide?
The IUPAC name of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide (CID 11563551) is 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide.
What is the SMILES notation for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide?
The canonical SMILES for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide is CCNC(=O)c1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1.
What is the InChIKey of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide?
The InChIKey is FUIWRCYBDJIWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O2S/c1-3-39-37(44)32-17-9-12-20-35(32)46-34-19-11-7-15-28(34)25-40-38-41-33-18-10-8-16-31(33)36(42-38)43(26-27-13-5-4-6-14-27)29-21-23-30(45-2)24-22-29/h4-24H,3,25-26H2,1-2H3,(H,39,44)(H,40,41,42).
What are the key properties of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide?
2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide has a molecular weight of 625.80 g/mol, XLogP of 8.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-N-ethylbenzamide is sourced from PubChem (CID 11563551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).