(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C17H17NO3S — CID 97234069

IUPAC(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2CCN1C(=O)CCc1ccsc1
InChIInChI=1S/C17H17NO3S/c19-15(6-5-12-8-10-22-11-12)18-9-7-13-3-1-2-4-14(13)16(18)17(20)21/h1-4,8,10-11,16H,5-7,9H2,(H,20,21)/t16-/m1/s1
InChIKeyLWBRBSDDNNBMCB-MRXNPFEDSA-N
MW315.39 g/mol
LogP2.89
Rot. Bonds4

About (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 97234069) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID97234069
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2CCN1C(=O)CCc1ccsc1
InChIInChI=1S/C17H17NO3S/c19-15(6-5-12-8-10-22-11-12)18-9-7-13-3-1-2-4-14(13)16(18)17(20)21/h1-4,8,10-11,16H,5-7,9H2,(H,20,21)/t16-/m1/s1
InChIKeyLWBRBSDDNNBMCB-MRXNPFEDSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212513
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794
1-(2,3-dihydro-1H-inden-1-yl)-3-thiophen-3-ylpropan-1-one
CID 65407812
1-(3-thiophen-3-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691292
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521015
(2R)-1-(3-thiophen-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 75518225
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 97234069) is (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)[C@H]1c2ccccc2CCN1C(=O)CCc1ccsc1.
What is the InChIKey of (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is LWBRBSDDNNBMCB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-15(6-5-12-8-10-22-11-12)18-9-7-13-3-1-2-4-14(13)16(18)17(20)21/h1-4,8,10-11,16H,5-7,9H2,(H,20,21)/t16-/m1/s1.
What are the key properties of (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 97234069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).