[1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone

C16H19N3OS — CID 62166101

IUPAC[1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCCNc1nc(C(=O)N2CCSCC2)cc2ccccc12
InChIInChI=1S/C16H19N3OS/c1-2-17-15-13-6-4-3-5-12(13)11-14(18-15)16(20)19-7-9-21-10-8-19/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyQNTLNTPJIBQTNF-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.86
Rot. Bonds3

About [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone

[1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 62166101) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID62166101
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name[1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCCNc1nc(C(=O)N2CCSCC2)cc2ccccc12
InChIInChI=1S/C16H19N3OS/c1-2-17-15-13-6-4-3-5-12(13)11-14(18-15)16(20)19-7-9-21-10-8-19/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyQNTLNTPJIBQTNF-UHFFFAOYSA-N
XLogP2.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone (CID 62166101) is [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone is CCNc1nc(C(=O)N2CCSCC2)cc2ccccc12.
What is the InChIKey of [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is QNTLNTPJIBQTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-17-15-13-6-4-3-5-12(13)11-14(18-15)16(20)19-7-9-21-10-8-19/h3-6,11H,2,7-10H2,1H3,(H,17,18).
What are the key properties of [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone?
[1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 301.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylamino)isoquinolin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 62166101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).