(7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid

C14H11NO4S — CID 40900592

IUPAC(7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C1C[C@@H](c2cccs2)Cc2[nH]c(=O)c(C(=O)O)cc21
InChIInChI=1S/C14H11NO4S/c16-11-5-7(12-2-1-3-20-12)4-10-8(11)6-9(14(18)19)13(17)15-10/h1-3,6-7H,4-5H2,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyXXRSTNYEZLKPOJ-ZETCQYMHSA-N
MW289.31 g/mol
LogP2.05
Rot. Bonds2

About (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid

(7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 40900592) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID40900592
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name(7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C1C[C@@H](c2cccs2)Cc2[nH]c(=O)c(C(=O)O)cc21
InChIInChI=1S/C14H11NO4S/c16-11-5-7(12-2-1-3-20-12)4-10-8(11)6-9(14(18)19)13(17)15-10/h1-3,6-7H,4-5H2,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyXXRSTNYEZLKPOJ-ZETCQYMHSA-N
XLogP2.05
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495730
(7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95397039
2,5-dioxo-N-pyridin-2-yl-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495460
(7S)-N-(furan-2-ylmethyl)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95397522
(7R)-N-(furan-2-ylmethyl)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95397523
2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 17036315
(7R)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 51902313
(7R)-2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 42582251
(7R)-3-(morpholine-4-carbonyl)-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione
CID 95196562
N-cyclopentyl-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495462
N-(2-methylphenyl)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 53086082
(7S)-N-(2-ethylphenyl)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95073815

Frequently Asked Questions

What is the IUPAC name of (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 40900592) is (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid is O=C1C[C@@H](c2cccs2)Cc2[nH]c(=O)c(C(=O)O)cc21.
What is the InChIKey of (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is XXRSTNYEZLKPOJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-11-5-7(12-2-1-3-20-12)4-10-8(11)6-9(14(18)19)13(17)15-10/h1-3,6-7H,4-5H2,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid?
(7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 40900592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).