2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide

C22H22N2O2S — CID 96522697

IUPAC2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C3CC3)cc(C(=O)Nc3cccc(C[S@](C)=O)c3)c2c1
InChIInChI=1S/C22H22N2O2S/c1-14-6-9-20-18(10-14)19(12-21(24-20)16-7-8-16)22(25)23-17-5-3-4-15(11-17)13-27(2)26/h3-6,9-12,16H,7-8,13H2,1-2H3,(H,23,25)/t27-/m0/s1
InChIKeyRGRVAOLUBALUKP-MHZLTWQESA-N
MW378.50 g/mol
LogP4.55
Rot. Bonds5

About 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide

2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide (PubChem CID 96522697) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide
PubChem CID96522697
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C3CC3)cc(C(=O)Nc3cccc(C[S@](C)=O)c3)c2c1
InChIInChI=1S/C22H22N2O2S/c1-14-6-9-20-18(10-14)19(12-21(24-20)16-7-8-16)22(25)23-17-5-3-4-15(11-17)13-27(2)26/h3-6,9-12,16H,7-8,13H2,1-2H3,(H,23,25)/t27-/m0/s1
InChIKeyRGRVAOLUBALUKP-MHZLTWQESA-N
XLogP4.55
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetamidophenyl)-2-cyclopropyl-6-methoxyquinoline-4-carboxamide
CID 71844776
3-[(2-cyclopropyl-6-methylquinoline-4-carbonyl)amino]butanoic acid
CID 119347942
2-cyclopropyl-2-[(2-cyclopropyl-6-methylquinoline-4-carbonyl)amino]acetic acid
CID 120521154
N-(2-amino-1-cyclopropylethyl)-2-cyclopropyl-6-methylquinoline-4-carboxamide;dihydrochloride
CID 119617086
N-(3-aminopropyl)-2-cyclopropyl-6-methylquinoline-4-carboxamide;dihydrochloride
CID 119408408
2-cyclopropyl-N-(2-hydroxy-4-methylphenyl)quinoline-4-carboxamide
CID 112796017
N-(1-amino-2-cyclopropylpropan-2-yl)-2-cyclopropyl-6-methylquinoline-4-carboxamide
CID 119575448
2-cyclopropyl-6-methyl-N-(pyrrolidin-2-ylmethyl)quinoline-4-carboxamide;dihydrochloride
CID 119514049
2-cyclopropyl-6-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]quinoline-4-carboxamide
CID 95782044
2-cyclopropyl-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 9040689
3-[(2-cyclopropyl-6-methylquinoline-4-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120532251
2-cyclopropyl-N-pyridin-3-ylquinoline-4-carboxamide
CID 31745720

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide (CID 96522697) is 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide is Cc1ccc2nc(C3CC3)cc(C(=O)Nc3cccc(C[S@](C)=O)c3)c2c1.
What is the InChIKey of 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide?
The InChIKey is RGRVAOLUBALUKP-MHZLTWQESA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-14-6-9-20-18(10-14)19(12-21(24-20)16-7-8-16)22(25)23-17-5-3-4-15(11-17)13-27(2)26/h3-6,9-12,16H,7-8,13H2,1-2H3,(H,23,25)/t27-/m0/s1.
What are the key properties of 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide?
2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-methyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 96522697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).