1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid

C16H14N2O2S — CID 106766757

IUPAC1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NCCc2ccsc2)c2ccccc12
InChIInChI=1S/C16H14N2O2S/c19-16(20)14-9-18-15(13-4-2-1-3-12(13)14)17-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,17,18)(H,19,20)
InChIKeyZGHHGKYYFUQAFE-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.65
Rot. Bonds5

About 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid

1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid (PubChem CID 106766757) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
PubChem CID106766757
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NCCc2ccsc2)c2ccccc12
InChIInChI=1S/C16H14N2O2S/c19-16(20)14-9-18-15(13-4-2-1-3-12(13)14)17-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,17,18)(H,19,20)
InChIKeyZGHHGKYYFUQAFE-UHFFFAOYSA-N
XLogP3.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
CID 106767085
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
CID 106766100
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
CID 106767433
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
CID 106766776
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-hydrazinyl-N-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide
CID 106774052
2-(2-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876209
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
methyl 2-methyl-4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
CID 114214204
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid (CID 106766757) is 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(NCCc2ccsc2)c2ccccc12.
What is the InChIKey of 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid?
The InChIKey is ZGHHGKYYFUQAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-16(20)14-9-18-15(13-4-2-1-3-12(13)14)17-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,17,18)(H,19,20).
What are the key properties of 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid?
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).