methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate

C27H24N4O3S — CID 45498985

IUPACmethyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(N2CCc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C27H24N4O3S/c1-34-26(33)21-11-5-7-13-23(21)28-24(32)17-35-25-20-10-4-6-12-22(20)29-27(30-25)31-15-14-18-8-2-3-9-19(18)16-31/h2-13H,14-17H2,1H3,(H,28,32)
InChIKeyDQUPIPULVXPRMO-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.71
Rot. Bonds6

About methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 45498985) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID45498985
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Namemethyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(N2CCc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C27H24N4O3S/c1-34-26(33)21-11-5-7-13-23(21)28-24(32)17-35-25-20-10-4-6-12-22(20)29-27(30-25)31-15-14-18-8-2-3-9-19(18)16-31/h2-13H,14-17H2,1H3,(H,28,32)
InChIKeyDQUPIPULVXPRMO-UHFFFAOYSA-N
XLogP4.71
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 46377247
N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide
CID 46377230
ethyl 2-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
CID 3192182
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
CID 155558386
methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate
CID 46357662
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]amino]butan-1-ol
CID 91964156
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1373381
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
2-(2-methylquinazolin-4-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 7145516
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate (CID 45498985) is methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(N2CCc3ccccc3C2)nc2ccccc12.
What is the InChIKey of methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is DQUPIPULVXPRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-34-26(33)21-11-5-7-13-23(21)28-24(32)17-35-25-20-10-4-6-12-22(20)29-27(30-25)31-15-14-18-8-2-3-9-19(18)16-31/h2-13H,14-17H2,1H3,(H,28,32).
What are the key properties of methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 484.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 45498985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).