[3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate

C19H15N4O3S- — CID 174515980

IUPAC[3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate
SMILESCc1cc(CS(=O)[O-])cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12
InChIInChI=1S/C19H16N4O3S/c1-11-5-13(10-27(25)26)7-15-17(11)22-9-16(19(21)24)18(15)23-14-4-2-3-12(6-14)8-20/h2-7,9H,10H2,1H3,(H2,21,24)(H,22,23)(H,25,26)/p-1
InChIKeyUTBLIGAYMXWYHD-UHFFFAOYSA-M
MW379.42 g/mol
LogP2.64
Rot. Bonds5

About [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate

[3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate (PubChem CID 174515980) has the molecular formula C19H15N4O3S- and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate.

Molecular Properties

Compound Name[3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate
PubChem CID174515980
Molecular FormulaC19H15N4O3S-
Molecular Weight379.42 g/mol
Exact Mass379.09
IUPAC Name[3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate
SMILESCc1cc(CS(=O)[O-])cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12
InChIInChI=1S/C19H16N4O3S/c1-11-5-13(10-27(25)26)7-15-17(11)22-9-16(19(21)24)18(15)23-14-4-2-3-12(6-14)8-20/h2-7,9H,10H2,1H3,(H2,21,24)(H,22,23)(H,25,26)/p-1
InChIKeyUTBLIGAYMXWYHD-UHFFFAOYSA-M
XLogP2.64
TPSA131.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate
CID 175246362
4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide
CID 11387185
4-(3-methoxyanilino)-8-methyl-6-[[4-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
CID 58505080
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide
CID 123709132
propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836623
4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
CID 58505213
4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11271250
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
ethyl 4-(3-hydroxyanilino)-6,8-dimethylquinoline-3-carboxylate;hydrochloride
CID 2790780
6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988354

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate?
The IUPAC name of [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate (CID 174515980) is [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate.
What is the SMILES notation for [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate?
The canonical SMILES for [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate is Cc1cc(CS(=O)[O-])cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12.
What is the InChIKey of [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate?
The InChIKey is UTBLIGAYMXWYHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N4O3S/c1-11-5-13(10-27(25)26)7-15-17(11)22-9-16(19(21)24)18(15)23-14-4-2-3-12(6-14)8-20/h2-7,9H,10H2,1H3,(H2,21,24)(H,22,23)(H,25,26)/p-1.
What are the key properties of [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate?
[3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate has a molecular weight of 379.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate is sourced from PubChem (CID 174515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).