N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C22H20N2O2S — CID 47022701

IUPACN-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCN(Cc1ccc(C(N)=O)cc1)C(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C22H20N2O2S/c1-24(13-14-6-8-16(9-7-14)21(23)25)22(26)19-12-17-11-10-15-4-2-3-5-18(15)20(17)27-19/h2-9,12H,10-11,13H2,1H3,(H2,23,25)
InChIKeyUWPYGZHEMSLELR-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.88
Rot. Bonds4

About N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 47022701) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID47022701
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC NameN-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCN(Cc1ccc(C(N)=O)cc1)C(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C22H20N2O2S/c1-24(13-14-6-8-16(9-7-14)21(23)25)22(26)19-12-17-11-10-15-4-2-3-5-18(15)20(17)27-19/h2-9,12H,10-11,13H2,1H3,(H2,23,25)
InChIKeyUWPYGZHEMSLELR-UHFFFAOYSA-N
XLogP3.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 47022701) is N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CN(Cc1ccc(C(N)=O)cc1)C(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is UWPYGZHEMSLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-24(13-14-6-8-16(9-7-14)21(23)25)22(26)19-12-17-11-10-15-4-2-3-5-18(15)20(17)27-19/h2-9,12H,10-11,13H2,1H3,(H2,23,25).
What are the key properties of N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoylphenyl)methyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 47022701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).