7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C14H13ClN2OS — CID 80644575

IUPAC7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCC2)c1sccc1Cl
InChIInChI=1S/C14H13ClN2OS/c15-11-4-6-19-13(11)12(16)9-2-1-8-3-5-17-14(18)10(8)7-9/h1-2,4,6-7,12H,3,5,16H2,(H,17,18)
InChIKeyNTJJNIFJMVUAFQ-UHFFFAOYSA-N
MW292.79 g/mol
LogP2.74
Rot. Bonds2

About 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 80644575) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID80644575
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCC2)c1sccc1Cl
InChIInChI=1S/C14H13ClN2OS/c15-11-4-6-19-13(11)12(16)9-2-1-8-3-5-17-14(18)10(8)7-9/h1-2,4,6-7,12H,3,5,16H2,(H,17,18)
InChIKeyNTJJNIFJMVUAFQ-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 80644575) is 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is NC(c1ccc2c(c1)C(=O)NCC2)c1sccc1Cl.
What is the InChIKey of 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NTJJNIFJMVUAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c15-11-4-6-19-13(11)12(16)9-2-1-8-3-5-17-14(18)10(8)7-9/h1-2,4,6-7,12H,3,5,16H2,(H,17,18).
What are the key properties of 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 292.79 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 80644575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).