2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C19H20N2O2S — CID 71838143

IUPAC2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(NCc1cccs1)C1c2ccccc2CCN1C(=O)C1CC1
InChIInChI=1S/C19H20N2O2S/c22-18(20-12-15-5-3-11-24-15)17-16-6-2-1-4-13(16)9-10-21(17)19(23)14-7-8-14/h1-6,11,14,17H,7-10,12H2,(H,20,22)
InChIKeyWIDXLYNFJXQVTM-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.90
Rot. Bonds4

About 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 71838143) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID71838143
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(NCc1cccs1)C1c2ccccc2CCN1C(=O)C1CC1
InChIInChI=1S/C19H20N2O2S/c22-18(20-12-15-5-3-11-24-15)17-16-6-2-1-4-13(16)9-10-21(17)19(23)14-7-8-14/h1-6,11,14,17H,7-10,12H2,(H,20,22)
InChIKeyWIDXLYNFJXQVTM-UHFFFAOYSA-N
XLogP2.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167592
(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 95096376
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794172
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212513
(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101655
tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284692
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413
2-acetyl-N-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167550
2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167554

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 71838143) is 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is O=C(NCc1cccs1)C1c2ccccc2CCN1C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is WIDXLYNFJXQVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c22-18(20-12-15-5-3-11-24-15)17-16-6-2-1-4-13(16)9-10-21(17)19(23)14-7-8-14/h1-6,11,14,17H,7-10,12H2,(H,20,22).
What are the key properties of 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 71838143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).