[2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid

C25H20N4O5S — CID 154941053

IUPAC[2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid
SMILESCOC(=O)c1ncc(C#Cc2ccccc2N(c2c(C)ccc3cccnc23)S(=O)(=O)O)cc1N
InChIInChI=1S/C25H20N4O5S/c1-16-9-11-19-7-5-13-27-22(19)24(16)29(35(31,32)33)21-8-4-3-6-18(21)12-10-17-14-20(26)23(28-15-17)25(30)34-2/h3-9,11,13-15H,26H2,1-2H3,(H,31,32,33)
InChIKeyIACXZNGOBWMTCV-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.65
Rot. Bonds4

About [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid

[2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid (PubChem CID 154941053) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid.

Molecular Properties

Compound Name[2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid
PubChem CID154941053
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name[2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid
SMILESCOC(=O)c1ncc(C#Cc2ccccc2N(c2c(C)ccc3cccnc23)S(=O)(=O)O)cc1N
InChIInChI=1S/C25H20N4O5S/c1-16-9-11-19-7-5-13-27-22(19)24(16)29(35(31,32)33)21-8-4-3-6-18(21)12-10-17-14-20(26)23(28-15-17)25(30)34-2/h3-9,11,13-15H,26H2,1-2H3,(H,31,32,33)
InChIKeyIACXZNGOBWMTCV-UHFFFAOYSA-N
XLogP3.65
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate
CID 176914400
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
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxylic acid
CID 69121550
methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
CID 163377018
methyl 8-fluoroquinoline-7-carboxylate
CID 169130767
methyl 5-amino-2-methylpyrimidine-4-carboxylate
CID 84717183
methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate
CID 167297945
methyl 5-amino-1-(quinolin-8-ylmethyl)imidazole-4-carboxylate
CID 103545848
methyl 4-[(7-methylquinolin-8-yl)carbamoyl]benzoate
CID 164511154
5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid
CID 152516697

Frequently Asked Questions

What is the IUPAC name of [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid?
The IUPAC name of [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid (CID 154941053) is [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid.
What is the SMILES notation for [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid?
The canonical SMILES for [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid is COC(=O)c1ncc(C#Cc2ccccc2N(c2c(C)ccc3cccnc23)S(=O)(=O)O)cc1N.
What is the InChIKey of [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid?
The InChIKey is IACXZNGOBWMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-16-9-11-19-7-5-13-27-22(19)24(16)29(35(31,32)33)21-8-4-3-6-18(21)12-10-17-14-20(26)23(28-15-17)25(30)34-2/h3-9,11,13-15H,26H2,1-2H3,(H,31,32,33).
What are the key properties of [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid?
[2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid has a molecular weight of 488.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid is sourced from PubChem (CID 154941053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).