2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide

C20H21N3OS — CID 14001265

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide
SMILESCN(C)CCSc1nc2ccccc2c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C20H21N3OS/c1-23(2)12-13-25-20-17(14-8-4-3-5-9-14)18(19(21)24)15-10-6-7-11-16(15)22-20/h3-11H,12-13H2,1-2H3,(H2,21,24)
InChIKeyWNFFWPYNSVSGCR-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.65
Rot. Bonds6

About 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide

2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide (PubChem CID 14001265) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide
PubChem CID14001265
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide
SMILESCN(C)CCSc1nc2ccccc2c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C20H21N3OS/c1-23(2)12-13-25-20-17(14-8-4-3-5-9-14)18(19(21)24)15-10-6-7-11-16(15)22-20/h3-11H,12-13H2,1-2H3,(H2,21,24)
InChIKeyWNFFWPYNSVSGCR-UHFFFAOYSA-N
XLogP3.65
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide (CID 14001265) is 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide is CN(C)CCSc1nc2ccccc2c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide?
The InChIKey is WNFFWPYNSVSGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-23(2)12-13-25-20-17(14-8-4-3-5-9-14)18(19(21)24)15-10-6-7-11-16(15)22-20/h3-11H,12-13H2,1-2H3,(H2,21,24).
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide?
2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinoline-4-carboxamide is sourced from PubChem (CID 14001265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).