5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid

C22H24N2O6S — CID 134181837

IUPAC5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(O)c2[nH]c(=O)ccc12)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C22H24N2O6S/c1-22(2,3)30-21(29)24(12-14-5-8-17(31-14)20(27)28)11-10-13-4-7-16(25)19-15(13)6-9-18(26)23-19/h4-9,25H,10-12H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyVUJBQMCKHPCNCD-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.97
Rot. Bonds6

About 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid

5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 134181837) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID134181837
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(O)c2[nH]c(=O)ccc12)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C22H24N2O6S/c1-22(2,3)30-21(29)24(12-14-5-8-17(31-14)20(27)28)11-10-13-4-7-16(25)19-15(13)6-9-18(26)23-19/h4-9,25H,10-12H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyVUJBQMCKHPCNCD-UHFFFAOYSA-N
XLogP3.97
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid
CID 134181838
6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 167055123
4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid
CID 140734542
3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 140837229
[(1R)-2-[2-[4-(1-hydroxyethenyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-dimethylsilanylium
CID 163511351
tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
CID 145440077
tert-butyl N-(3-aminopropyl)-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
CID 154636752
8-hydroxy-5-(2-methylbutan-2-yl)-1H-quinolin-2-one
CID 70668370
tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium
CID 163984988
4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid
CID 140837251
[(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium
CID 163726135
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-N-methylcarbamate
CID 168951101

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 134181837) is 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N(CCc1ccc(O)c2[nH]c(=O)ccc12)Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is VUJBQMCKHPCNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-22(2,3)30-21(29)24(12-14-5-8-17(31-14)20(27)28)11-10-13-4-7-16(25)19-15(13)6-9-18(26)23-19/h4-9,25H,10-12H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 134181837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).