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

C38H34N4O3S — CID 11541860

IUPAC[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3COC(C)=O)nc3ccccc23)cc1
InChIInChI=1S/C38H34N4O3S/c1-27(43)45-26-30-15-7-11-19-36(30)46-35-18-10-6-14-29(35)24-39-38-40-34-17-9-8-16-33(34)37(41-38)42(25-28-12-4-3-5-13-28)31-20-22-32(44-2)23-21-31/h3-23H,24-26H2,1-2H3,(H,39,40,41)
InChIKeyIQHVPVRULFORHF-UHFFFAOYSA-N
MW626.78 g/mol
LogP8.80
Rot. Bonds12

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

[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (PubChem CID 11541860) has the molecular formula C38H34N4O3S and a molecular weight of 626.78 g/mol. Its IUPAC name is [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
PubChem CID11541860
Molecular FormulaC38H34N4O3S
Molecular Weight626.78 g/mol
Exact Mass626.24
IUPAC Name[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3COC(C)=O)nc3ccccc23)cc1
InChIInChI=1S/C38H34N4O3S/c1-27(43)45-26-30-15-7-11-19-36(30)46-35-18-10-6-14-29(35)24-39-38-40-34-17-9-8-16-33(34)37(41-38)42(25-28-12-4-3-5-13-28)31-20-22-32(44-2)23-21-31/h3-23H,24-26H2,1-2H3,(H,39,40,41)
InChIKeyIQHVPVRULFORHF-UHFFFAOYSA-N
XLogP8.80
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The IUPAC name of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (CID 11541860) is [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.
What is the SMILES notation for [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The canonical SMILES for [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3COC(C)=O)nc3ccccc23)cc1.
What is the InChIKey of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The InChIKey is IQHVPVRULFORHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O3S/c1-27(43)45-26-30-15-7-11-19-36(30)46-35-18-10-6-14-29(35)24-39-38-40-34-17-9-8-16-33(34)37(41-38)42(25-28-12-4-3-5-13-28)31-20-22-32(44-2)23-21-31/h3-23H,24-26H2,1-2H3,(H,39,40,41).
What are the key properties of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate has a molecular weight of 626.78 g/mol, XLogP of 8.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 11541860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).