(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H18N2O2S — CID 9363442

IUPAC(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccsc1
InChIInChI=1S/C17H18N2O2S/c18-17(21)15-9-13-3-1-2-4-14(13)10-19(15)16(20)6-5-12-7-8-22-11-12/h1-4,7-8,11,15H,5-6,9-10H2,(H2,18,21)/t15-/m0/s1
InChIKeyMWQKYXAUFHIEMR-HNNXBMFYSA-N
MW314.41 g/mol
LogP2.12
Rot. Bonds4

About (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 9363442) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID9363442
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccsc1
InChIInChI=1S/C17H18N2O2S/c18-17(21)15-9-13-3-1-2-4-14(13)10-19(15)16(20)6-5-12-7-8-22-11-12/h1-4,7-8,11,15H,5-6,9-10H2,(H2,18,21)/t15-/m0/s1
InChIKeyMWQKYXAUFHIEMR-HNNXBMFYSA-N
XLogP2.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167919689
(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363514
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244
(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97234069
2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46987068
(3S)-2-[4-(4-acetylphenoxy)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41075657
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868095
(2R)-1-[1-(3-thiophen-3-ylpropanoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 95299250
(2R)-1-(3-thiophen-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 75518225
(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61150165

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 9363442) is (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccsc1.
What is the InChIKey of (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MWQKYXAUFHIEMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c18-17(21)15-9-13-3-1-2-4-14(13)10-19(15)16(20)6-5-12-7-8-22-11-12/h1-4,7-8,11,15H,5-6,9-10H2,(H2,18,21)/t15-/m0/s1.
What are the key properties of (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 9363442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).