2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid

C17H18N2O3S — CID 167984088

IUPAC2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C(Cc1ccsc1)NC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2O3S/c20-16(21)15(9-12-6-8-23-11-12)18-17(22)19-7-5-13-3-1-2-4-14(13)10-19/h1-4,6,8,11,15H,5,7,9-10H2,(H,18,22)(H,20,21)
InChIKeyBZMDJXKBOWLOSN-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.51
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid

2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid (PubChem CID 167984088) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid
PubChem CID167984088
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C(Cc1ccsc1)NC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2O3S/c20-16(21)15(9-12-6-8-23-11-12)18-17(22)19-7-5-13-3-1-2-4-14(13)10-19/h1-4,6,8,11,15H,5,7,9-10H2,(H,18,22)(H,20,21)
InChIKeyBZMDJXKBOWLOSN-UHFFFAOYSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
CID 119367184
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
CID 107566939
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 106315741
(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
CID 107566796
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110866118

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid (CID 167984088) is 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid is O=C(O)C(Cc1ccsc1)NC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid?
The InChIKey is BZMDJXKBOWLOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-16(21)15(9-12-6-8-23-11-12)18-17(22)19-7-5-13-3-1-2-4-14(13)10-19/h1-4,6,8,11,15H,5,7,9-10H2,(H,18,22)(H,20,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid?
2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid has a molecular weight of 330.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 167984088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).