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

C36H30N4O3S — CID 11577966

IUPAC2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3C(=O)O)nc3ccccc23)cc1
InChIInChI=1S/C36H30N4O3S/c1-43-28-21-19-27(20-22-28)40(24-25-11-3-2-4-12-25)34-29-14-6-8-16-31(29)38-36(39-34)37-23-26-13-5-9-17-32(26)44-33-18-10-7-15-30(33)35(41)42/h2-22H,23-24H2,1H3,(H,41,42)(H,37,38,39)
InChIKeyFHGFFARXRKROCA-UHFFFAOYSA-N
MW598.73 g/mol
LogP8.44
Rot. Bonds11

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

2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid (PubChem CID 11577966) has the molecular formula C36H30N4O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
PubChem CID11577966
Molecular FormulaC36H30N4O3S
Molecular Weight598.73 g/mol
Exact Mass598.20
IUPAC Name2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3C(=O)O)nc3ccccc23)cc1
InChIInChI=1S/C36H30N4O3S/c1-43-28-21-19-27(20-22-28)40(24-25-11-3-2-4-12-25)34-29-14-6-8-16-31(29)38-36(39-34)37-23-26-13-5-9-17-32(26)44-33-18-10-7-15-30(33)35(41)42/h2-22H,23-24H2,1H3,(H,41,42)(H,37,38,39)
InChIKeyFHGFFARXRKROCA-UHFFFAOYSA-N
XLogP8.44
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid (CID 11577966) is 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3C(=O)O)nc3ccccc23)cc1.
What is the InChIKey of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
The InChIKey is FHGFFARXRKROCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O3S/c1-43-28-21-19-27(20-22-28)40(24-25-11-3-2-4-12-25)34-29-14-6-8-16-31(29)38-36(39-34)37-23-26-13-5-9-17-32(26)44-33-18-10-7-15-30(33)35(41)42/h2-22H,23-24H2,1H3,(H,41,42)(H,37,38,39).
What are the key properties of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid has a molecular weight of 598.73 g/mol, XLogP of 8.44, 11 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]sulfanylbenzoic acid is sourced from PubChem (CID 11577966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).