ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid

C29H31N3O4S — CID 143413459

IUPACethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid
SMILESCC.CC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(CSc3ccccn3)ccc2n1
InChIInChI=1S/C27H25N3O4S.C2H6/c1-2-19(13-17-6-9-20(31)10-7-17)29-26(32)24-15-22(27(33)34)21-14-18(8-11-23(21)30-24)16-35-25-5-3-4-12-28-25;1-2/h3-12,14-15,19,31H,2,13,16H2,1H3,(H,29,32)(H,33,34);1-2H3/t19-;/m1./s1
InChIKeyYRPDZHOZQRXJSI-FSRHSHDFSA-N
MW517.65 g/mol
LogP6.10
Rot. Bonds9

About ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid

ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid (PubChem CID 143413459) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Nameethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid
PubChem CID143413459
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Nameethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid
SMILESCC.CC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(CSc3ccccn3)ccc2n1
InChIInChI=1S/C27H25N3O4S.C2H6/c1-2-19(13-17-6-9-20(31)10-7-17)29-26(32)24-15-22(27(33)34)21-14-18(8-11-23(21)30-24)16-35-25-5-3-4-12-28-25;1-2/h3-12,14-15,19,31H,2,13,16H2,1H3,(H,29,32)(H,33,34);1-2H3/t19-;/m1./s1
InChIKeyYRPDZHOZQRXJSI-FSRHSHDFSA-N
XLogP6.10
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid
CID 71028741
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
CID 91389777
2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 25026773
6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 163596942
N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 778631
ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate
CID 90910250
N-(1-bromobutan-2-yl)pyridine-2-carboxamide
CID 114307782
N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-2-carboxamide
CID 55169382
2-fluoro-N-(1-phenylbutan-2-yl)benzamide
CID 2973548
N-(1-hydroxybutan-2-yl)pyridine-2-carboxamide
CID 43392707
N-hexan-3-yl-4-hydrazinylquinoline-2-carboxamide
CID 63375019
2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid
CID 71215249

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid?
The IUPAC name of ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid (CID 143413459) is ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid?
The canonical SMILES for ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid is CC.CC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(CSc3ccccn3)ccc2n1.
What is the InChIKey of ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid?
The InChIKey is YRPDZHOZQRXJSI-FSRHSHDFSA-N. The full InChI is InChI=1S/C27H25N3O4S.C2H6/c1-2-19(13-17-6-9-20(31)10-7-17)29-26(32)24-15-22(27(33)34)21-14-18(8-11-23(21)30-24)16-35-25-5-3-4-12-28-25;1-2/h3-12,14-15,19,31H,2,13,16H2,1H3,(H,29,32)(H,33,34);1-2H3/t19-;/m1./s1.
What are the key properties of ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid?
ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid has a molecular weight of 517.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 143413459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).