(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C24H23N2O2S+ — CID 8864831

IUPAC(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCOC(=O)c1c(C[NH2+][C@@H](c2ccccc2)c2cccs2)nc2ccccc2c1C
InChIInChI=1S/C24H22N2O2S/c1-16-18-11-6-7-12-19(18)26-20(22(16)24(27)28-2)15-25-23(21-13-8-14-29-21)17-9-4-3-5-10-17/h3-14,23,25H,15H2,1-2H3/p+1/t23-/m0/s1
InChIKeyXAYXGVBNWGFEJP-QHCPKHFHSA-O
MW403.53 g/mol
LogP4.24
Rot. Bonds6

About (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium

(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8864831) has the molecular formula C24H23N2O2S+ and a molecular weight of 403.53 g/mol. Its IUPAC name is (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8864831
Molecular FormulaC24H23N2O2S+
Molecular Weight403.53 g/mol
Exact Mass403.15
IUPAC Name(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCOC(=O)c1c(C[NH2+][C@@H](c2ccccc2)c2cccs2)nc2ccccc2c1C
InChIInChI=1S/C24H22N2O2S/c1-16-18-11-6-7-12-19(18)26-20(22(16)24(27)28-2)15-25-23(21-13-8-14-29-21)17-9-4-3-5-10-17/h3-14,23,25H,15H2,1-2H3/p+1/t23-/m0/s1
InChIKeyXAYXGVBNWGFEJP-QHCPKHFHSA-O
XLogP4.24
TPSA55.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium with MolForge

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Related Compounds

methyl 2-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 8694980
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722510
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38514570
methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate
CID 9000659
methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8601352
methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8540042
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
methyl 2-[[2-(2-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 18225715
methyl acridine-9-carboxylate
CID 21211
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 8864831) is (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium is COC(=O)c1c(C[NH2+][C@@H](c2ccccc2)c2cccs2)nc2ccccc2c1C.
What is the InChIKey of (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is XAYXGVBNWGFEJP-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H22N2O2S/c1-16-18-11-6-7-12-19(18)26-20(22(16)24(27)28-2)15-25-23(21-13-8-14-29-21)17-9-4-3-5-10-17/h3-14,23,25H,15H2,1-2H3/p+1/t23-/m0/s1.
What are the key properties of (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 403.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8864831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).