N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

C21H27N3O2S — CID 122277270

IUPACN-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCn2nc3c(cc2=O)CCCC3)cc1
InChIInChI=1S/C21H27N3O2S/c1-15(2)27-18-9-7-16(8-10-18)13-20(25)22-11-12-24-21(26)14-17-5-3-4-6-19(17)23-24/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,22,25)
InChIKeyXEVZOFXTKXWNKG-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.98
Rot. Bonds7

About N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 122277270) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID122277270
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCn2nc3c(cc2=O)CCCC3)cc1
InChIInChI=1S/C21H27N3O2S/c1-15(2)27-18-9-7-16(8-10-18)13-20(25)22-11-12-24-21(26)14-17-5-3-4-6-19(17)23-24/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,22,25)
InChIKeyXEVZOFXTKXWNKG-UHFFFAOYSA-N
XLogP2.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 122277270) is N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)NCCn2nc3c(cc2=O)CCCC3)cc1.
What is the InChIKey of N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is XEVZOFXTKXWNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15(2)27-18-9-7-16(8-10-18)13-20(25)22-11-12-24-21(26)14-17-5-3-4-6-19(17)23-24/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 385.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 122277270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).