2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide

C40H32N8O2S2 — CID 17325163

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc(-c4nc(-c5ccccc5)c5cc(NC(=O)CSc6nc7ccc(C)cc7[nH]6)ccc5n4)cc3)[nH]c2c1
InChIInChI=1S/C40H32N8O2S2/c1-23-8-15-31-33(18-23)46-39(44-31)51-21-35(49)41-27-12-10-26(11-13-27)38-43-30-17-14-28(20-29(30)37(48-38)25-6-4-3-5-7-25)42-36(50)22-52-40-45-32-16-9-24(2)19-34(32)47-40/h3-20H,21-22H2,1-2H3,(H,41,49)(H,42,50)(H,44,46)(H,45,47)
InChIKeySBKYRCQODIUJJA-UHFFFAOYSA-N
MW720.88 g/mol
LogP8.79
Rot. Bonds10

About 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide (PubChem CID 17325163) has the molecular formula C40H32N8O2S2 and a molecular weight of 720.88 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide
PubChem CID17325163
Molecular FormulaC40H32N8O2S2
Molecular Weight720.88 g/mol
Exact Mass720.21
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc(-c4nc(-c5ccccc5)c5cc(NC(=O)CSc6nc7ccc(C)cc7[nH]6)ccc5n4)cc3)[nH]c2c1
InChIInChI=1S/C40H32N8O2S2/c1-23-8-15-31-33(18-23)46-39(44-31)51-21-35(49)41-27-12-10-26(11-13-27)38-43-30-17-14-28(20-29(30)37(48-38)25-6-4-3-5-7-25)42-36(50)22-52-40-45-32-16-9-24(2)19-34(32)47-40/h3-20H,21-22H2,1-2H3,(H,41,49)(H,42,50)(H,44,46)(H,45,47)
InChIKeySBKYRCQODIUJJA-UHFFFAOYSA-N
XLogP8.79
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide with MolForge

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Related Compounds

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CID 17325035
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324815
N-(2-methoxyphenyl)-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 2522571
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2172545
2-[methyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2522726
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163326111
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
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CID 6460760
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536
N-(4-acetamidophenyl)-2-[(5-methyl-4-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17138635
N-(4-chlorophenyl)-2-[(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 86280773

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide (CID 17325163) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide is Cc1ccc2nc(SCC(=O)Nc3ccc(-c4nc(-c5ccccc5)c5cc(NC(=O)CSc6nc7ccc(C)cc7[nH]6)ccc5n4)cc3)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide?
The InChIKey is SBKYRCQODIUJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N8O2S2/c1-23-8-15-31-33(18-23)46-39(44-31)51-21-35(49)41-27-12-10-26(11-13-27)38-43-30-17-14-28(20-29(30)37(48-38)25-6-4-3-5-7-25)42-36(50)22-52-40-45-32-16-9-24(2)19-34(32)47-40/h3-20H,21-22H2,1-2H3,(H,41,49)(H,42,50)(H,44,46)(H,45,47).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide has a molecular weight of 720.88 g/mol, XLogP of 8.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide is sourced from PubChem (CID 17325163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).