methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate

C26H21N3O6S — CID 167297945

IUPACmethyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)[C@H](C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)C=N1
InChIInChI=1S/C26H21N3O6S/c1-16-10-11-19-8-6-14-27-22(19)25(16)36(32,33)29-21-9-5-4-7-18(21)12-13-20-15-28-23(26(31)34-3)24(20)35-17(2)30/h4-11,14-15,20,29H,1-3H3/t20-/m1/s1
InChIKeyBRAQDUPHBKUPSB-HXUWFJFHSA-N
MW503.54 g/mol
LogP3.34
Rot. Bonds5

About methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate

methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate (PubChem CID 167297945) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate
PubChem CID167297945
Molecular FormulaC26H21N3O6S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Namemethyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)[C@H](C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)C=N1
InChIInChI=1S/C26H21N3O6S/c1-16-10-11-19-8-6-14-27-22(19)25(16)36(32,33)29-21-9-5-4-7-18(21)12-13-20-15-28-23(26(31)34-3)24(20)35-17(2)30/h4-11,14-15,20,29H,1-3H3/t20-/m1/s1
InChIKeyBRAQDUPHBKUPSB-HXUWFJFHSA-N
XLogP3.34
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-methyl-5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 148844597
4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid
CID 151812332
5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid
CID 152516697
N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide
CID 175843256
N-benzo[h]quinolin-10-yl-4-methoxybenzenesulfonamide
CID 102274855
methyl 2-[(2-pyridin-2-ylquinolin-8-yl)sulfamoyl]benzoate
CID 46896463
2-(4-chlorophenyl)-N-(7-methylquinolin-8-yl)sulfonylacetamide
CID 166209694
2-(4-bromophenyl)-N-(7-methylquinolin-8-yl)sulfonylacetamide
CID 155948071
dimethyl 2-(quinolin-8-ylsulfamoyl)benzene-1,4-dicarboxylate
CID 24502183
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
quinolin-8-yl 2-(naphthalen-2-ylsulfonylamino)benzoate
CID 3301854
methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate
CID 148720493

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate?
The IUPAC name of methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate (CID 167297945) is methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate.
What is the SMILES notation for methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate?
The canonical SMILES for methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate is COC(=O)C1=C(OC(C)=O)[C@H](C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)C=N1.
What is the InChIKey of methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate?
The InChIKey is BRAQDUPHBKUPSB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-16-10-11-19-8-6-14-27-22(19)25(16)36(32,33)29-21-9-5-4-7-18(21)12-13-20-15-28-23(26(31)34-3)24(20)35-17(2)30/h4-11,14-15,20,29H,1-3H3/t20-/m1/s1.
What are the key properties of methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate?
methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate has a molecular weight of 503.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate is sourced from PubChem (CID 167297945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).