N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide

C17H16N2O2S — CID 90524845

IUPACN-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide
SMILESO=C1NCCc2ccc(NC(=O)C3(c4cccs4)CC3)cc21
InChIInChI=1S/C17H16N2O2S/c20-15-13-10-12(4-3-11(13)5-8-18-15)19-16(21)17(6-7-17)14-2-1-9-22-14/h1-4,9-10H,5-8H2,(H,18,20)(H,19,21)
InChIKeyMLQVPACCCYHVPK-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.70
Rot. Bonds3

About N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide

N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 90524845) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID90524845
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide
SMILESO=C1NCCc2ccc(NC(=O)C3(c4cccs4)CC3)cc21
InChIInChI=1S/C17H16N2O2S/c20-15-13-10-12(4-3-11(13)5-8-18-15)19-16(21)17(6-7-17)14-2-1-9-22-14/h1-4,9-10H,5-8H2,(H,18,20)(H,19,21)
InChIKeyMLQVPACCCYHVPK-UHFFFAOYSA-N
XLogP2.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide (CID 90524845) is N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide is O=C1NCCc2ccc(NC(=O)C3(c4cccs4)CC3)cc21.
What is the InChIKey of N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is MLQVPACCCYHVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-15-13-10-12(4-3-11(13)5-8-18-15)19-16(21)17(6-7-17)14-2-1-9-22-14/h1-4,9-10H,5-8H2,(H,18,20)(H,19,21).
What are the key properties of N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide?
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-1-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 90524845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).