1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid

C15H12N2O2S — CID 43173683

IUPAC1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(NCc2cccs2)n1
InChIInChI=1S/C15H12N2O2S/c18-15(19)13-8-10-4-1-2-6-12(10)14(17-13)16-9-11-5-3-7-20-11/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyHHSHBVVQZTUXAS-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.61
Rot. Bonds4

About 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid

1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid (PubChem CID 43173683) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid
PubChem CID43173683
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(NCc2cccs2)n1
InChIInChI=1S/C15H12N2O2S/c18-15(19)13-8-10-4-1-2-6-12(10)14(17-13)16-9-11-5-3-7-20-11/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyHHSHBVVQZTUXAS-UHFFFAOYSA-N
XLogP3.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid
CID 62641881
1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
CID 114942702
2-N-ethyl-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 80776181
4-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]benzamide
CID 91963552
3-(thiophen-2-ylmethylamino)pyridazine-4-carboxylic acid
CID 80517907
2-morpholin-4-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 91963594
6-(thiophen-2-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558368
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 91963616
4-(thiophen-2-ylmethylamino)quinoline-3-carboxylic acid
CID 61340797
4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid
CID 70037881
1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 79250084
2-chloro-4-(thiophen-2-ylmethylamino)quinazolin-8-ol
CID 171561925

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid (CID 43173683) is 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(NCc2cccs2)n1.
What is the InChIKey of 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid?
The InChIKey is HHSHBVVQZTUXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-15(19)13-8-10-4-1-2-6-12(10)14(17-13)16-9-11-5-3-7-20-11/h1-8H,9H2,(H,16,17)(H,18,19).
What are the key properties of 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid?
1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43173683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).