(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C15H15N3O2S — CID 61150165

IUPAC(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1sccc1N
InChIInChI=1S/C15H15N3O2S/c16-11-5-6-21-13(11)15(20)18-8-10-4-2-1-3-9(10)7-12(18)14(17)19/h1-6,12H,7-8,16H2,(H2,17,19)/t12-/m0/s1
InChIKeyXBBOYFLUAAETOH-LBPRGKRZSA-N
MW301.37 g/mol
LogP1.38
Rot. Bonds2

About (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 61150165) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID61150165
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1sccc1N
InChIInChI=1S/C15H15N3O2S/c16-11-5-6-21-13(11)15(20)18-8-10-4-2-1-3-9(10)7-12(18)14(17)19/h1-6,12H,7-8,16H2,(H2,17,19)/t12-/m0/s1
InChIKeyXBBOYFLUAAETOH-LBPRGKRZSA-N
XLogP1.38
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 63104138
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39964905
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9462728
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25387287
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363442
2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75511775
(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 86776869
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 61150165) is (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1sccc1N.
What is the InChIKey of (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XBBOYFLUAAETOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-11-5-6-21-13(11)15(20)18-8-10-4-2-1-3-9(10)7-12(18)14(17)19/h1-6,12H,7-8,16H2,(H2,17,19)/t12-/m0/s1.
What are the key properties of (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 61150165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).