N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C19H22N2O2S — CID 34793458

IUPACN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCCNC(=O)CN(CC)C(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C19H22N2O2S/c1-3-20-17(22)12-21(4-2)19(23)16-11-14-10-9-13-7-5-6-8-15(13)18(14)24-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,22)
InChIKeyIXHVHISCBAREMZ-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.11
Rot. Bonds5

About N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 34793458) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID34793458
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCCNC(=O)CN(CC)C(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C19H22N2O2S/c1-3-20-17(22)12-21(4-2)19(23)16-11-14-10-9-13-7-5-6-8-15(13)18(14)24-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,22)
InChIKeyIXHVHISCBAREMZ-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 34793458) is N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CCNC(=O)CN(CC)C(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is IXHVHISCBAREMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-20-17(22)12-21(4-2)19(23)16-11-14-10-9-13-7-5-6-8-15(13)18(14)24-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,22).
What are the key properties of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 34793458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).