3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid

C17H17N3O2S — CID 50991494

IUPAC3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cccs1
InChIInChI=1S/C17H17N3O2S/c1-10(2)20(3)16-15(14-5-4-8-23-14)18-12-7-6-11(17(21)22)9-13(12)19-16/h4-10H,1-3H3,(H,21,22)
InChIKeyLBVJIOYUNKVJGB-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.90
Rot. Bonds4

About 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid (PubChem CID 50991494) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid
PubChem CID50991494
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cccs1
InChIInChI=1S/C17H17N3O2S/c1-10(2)20(3)16-15(14-5-4-8-23-14)18-12-7-6-11(17(21)22)9-13(12)19-16/h4-10H,1-3H3,(H,21,22)
InChIKeyLBVJIOYUNKVJGB-UHFFFAOYSA-N
XLogP3.90
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-((3-(Thiophene-2-sulfonamido)quinoxalin-2-yl)amino)benzoic acid
CID 1614487
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
2-(4-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50922674
4-[2-(Dimethylamino)ethylamino]thieno[3,2-c]quinoline-7-carboxylic acid
CID 50941858
3-(Isopropyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991019
3-(2-Methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991021
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
3-(Cyclopropyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991023
3-(sec-Butyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991024
(R)-3-(3-Hydroxypyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991113
(S)-3-(3-Hydroxypyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991114

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid (CID 50991494) is 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cccs1.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid?
The InChIKey is LBVJIOYUNKVJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10(2)20(3)16-15(14-5-4-8-23-14)18-12-7-6-11(17(21)22)9-13(12)19-16/h4-10H,1-3H3,(H,21,22).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-thiophen-2-ylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).