N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

C22H23N3O6S2 — CID 94221452

IUPACN-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)o1
InChIInChI=1S/C22H23N3O6S2/c1-14-6-9-19(31-14)18(26)13-23-21(27)22(28)24-16-8-7-15-4-2-10-25(17(15)12-16)33(29,30)20-5-3-11-32-20/h3,5-9,11-12,18,26H,2,4,10,13H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyFABZQVBYEIDMOD-SFHVURJKSA-N
MW489.58 g/mol
LogP2.58
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (PubChem CID 94221452) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
PubChem CID94221452
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC NameN-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)o1
InChIInChI=1S/C22H23N3O6S2/c1-14-6-9-19(31-14)18(26)13-23-21(27)22(28)24-16-8-7-15-4-2-10-25(17(15)12-16)33(29,30)20-5-3-11-32-20/h3,5-9,11-12,18,26H,2,4,10,13H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyFABZQVBYEIDMOD-SFHVURJKSA-N
XLogP2.58
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 41192837
N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 16823353
N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 121107873
3-phenyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 18578077
2-ethoxy-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)acetamide
CID 7586784
2-(4-ethoxyphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)acetamide
CID 20962946
2-oxo-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)chromene-3-carboxamide
CID 20962947
2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 16835304
3,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)butanamide
CID 7657771
3,5-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16831226
2-phenyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide
CID 20962974
N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 7688082

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (CID 94221452) is N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is Cc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)o1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The InChIKey is FABZQVBYEIDMOD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-14-6-9-19(31-14)18(26)13-23-21(27)22(28)24-16-8-7-15-4-2-10-25(17(15)12-16)33(29,30)20-5-3-11-32-20/h3,5-9,11-12,18,26H,2,4,10,13H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide has a molecular weight of 489.58 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is sourced from PubChem (CID 94221452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).