5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C24H18N4O2S2 — CID 83278731

IUPAC5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=C(Cn1cnc2c(sc3nc(-c4cccs4)ccc32)c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H18N4O2S2/c29-20(27-10-9-15-4-1-2-5-16(15)12-27)13-28-14-25-21-17-7-8-18(19-6-3-11-31-19)26-23(17)32-22(21)24(28)30/h1-8,11,14H,9-10,12-13H2
InChIKeyDKHBXJHMUJCYIM-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.32
Rot. Bonds3

About 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 83278731) has the molecular formula C24H18N4O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID83278731
Molecular FormulaC24H18N4O2S2
Molecular Weight458.57 g/mol
Exact Mass458.09
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=C(Cn1cnc2c(sc3nc(-c4cccs4)ccc32)c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H18N4O2S2/c29-20(27-10-9-15-4-1-2-5-16(15)12-27)13-28-14-25-21-17-7-8-18(19-6-3-11-31-19)26-23(17)32-22(21)24(28)30/h1-8,11,14H,9-10,12-13H2
InChIKeyDKHBXJHMUJCYIM-UHFFFAOYSA-N
XLogP4.32
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-chloro-4-methylphenyl)-2-(6-oxo-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 53039180
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrimidin-4-one
CID 53168631
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55930796
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2593078
[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5139983
N-(2-ethoxyphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833864
N-(3-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide
CID 50833234
11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53199382
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
N-(3-methylsulfanylphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833888
N-(3,4-dimethoxyphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833803
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8878736

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 83278731) is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=C(Cn1cnc2c(sc3nc(-c4cccs4)ccc32)c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is DKHBXJHMUJCYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S2/c29-20(27-10-9-15-4-1-2-5-16(15)12-27)13-28-14-25-21-17-7-8-18(19-6-3-11-31-19)26-23(17)32-22(21)24(28)30/h1-8,11,14H,9-10,12-13H2.
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 458.57 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 83278731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).