N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide

C21H20N2OS — CID 155532771

IUPACN-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide
SMILESCN(C)CCNC(=O)c1cc2c3c(cccc3c1)Sc1ccccc1-2
InChIInChI=1S/C21H20N2OS/c1-23(2)11-10-22-21(24)15-12-14-6-5-9-19-20(14)17(13-15)16-7-3-4-8-18(16)25-19/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)
InChIKeyQUXGPCIEPZNVBR-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.26
Rot. Bonds4

About N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide

N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide (PubChem CID 155532771) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide
PubChem CID155532771
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC NameN-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide
SMILESCN(C)CCNC(=O)c1cc2c3c(cccc3c1)Sc1ccccc1-2
InChIInChI=1S/C21H20N2OS/c1-23(2)11-10-22-21(24)15-12-14-6-5-9-19-20(14)17(13-15)16-7-3-4-8-18(16)25-19/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)
InChIKeyQUXGPCIEPZNVBR-UHFFFAOYSA-N
XLogP4.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide (CID 155532771) is N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide is CN(C)CCNC(=O)c1cc2c3c(cccc3c1)Sc1ccccc1-2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide?
The InChIKey is QUXGPCIEPZNVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-23(2)11-10-22-21(24)15-12-14-6-5-9-19-20(14)17(13-15)16-7-3-4-8-18(16)25-19/h3-9,12-13H,10-11H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide?
N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carboxamide is sourced from PubChem (CID 155532771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).