7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione

C16H14ClNO2S — CID 63105215

IUPAC7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCc1ccsc1C(Cl)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H14ClNO2S/c1-9-5-6-21-15(9)14(17)11-4-3-10-8-13(19)18(2)16(20)12(10)7-11/h3-7,14H,8H2,1-2H3
InChIKeyJOBBAJGKMRVEAP-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.54
Rot. Bonds2

About 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione

7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 63105215) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID63105215
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCc1ccsc1C(Cl)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H14ClNO2S/c1-9-5-6-21-15(9)14(17)11-4-3-10-8-13(19)18(2)16(20)12(10)7-11/h3-7,14H,8H2,1-2H3
InChIKeyJOBBAJGKMRVEAP-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (CID 63105215) is 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is Cc1ccsc1C(Cl)c1ccc2c(c1)C(=O)N(C)C(=O)C2.
What is the InChIKey of 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is JOBBAJGKMRVEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-9-5-6-21-15(9)14(17)11-4-3-10-8-13(19)18(2)16(20)12(10)7-11/h3-7,14H,8H2,1-2H3.
What are the key properties of 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 319.81 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63105215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).