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

C23H22N2O2S — CID 24560180

IUPACN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2cc3c(s2)-c2ccccc2CC3)cc1
InChIInChI=1S/C23H22N2O2S/c1-24-22(26)17-9-7-15(8-10-17)14-25(2)23(27)20-13-18-12-11-16-5-3-4-6-19(16)21(18)28-20/h3-10,13H,11-12,14H2,1-2H3,(H,24,26)
InChIKeyMMMZOPGSKYMOBF-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.15
Rot. Bonds4

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

N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 24560180) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID24560180
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2cc3c(s2)-c2ccccc2CC3)cc1
InChIInChI=1S/C23H22N2O2S/c1-24-22(26)17-9-7-15(8-10-17)14-25(2)23(27)20-13-18-12-11-16-5-3-4-6-19(16)21(18)28-20/h3-10,13H,11-12,14H2,1-2H3,(H,24,26)
InChIKeyMMMZOPGSKYMOBF-UHFFFAOYSA-N
XLogP4.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide with MolForge

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Related Compounds

N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-9H-fluorene-2-carboxamide
CID 38741293
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 8964487
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 51307884
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 34793458
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 27740832
N-methyl-N-piperidin-4-yl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 119442212
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid
CID 119194949
N-[3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 38746463
N-cyclopropyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 33349813

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 24560180) is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CNC(=O)c1ccc(CN(C)C(=O)c2cc3c(s2)-c2ccccc2CC3)cc1.
What is the InChIKey of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is MMMZOPGSKYMOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-24-22(26)17-9-7-15(8-10-17)14-25(2)23(27)20-13-18-12-11-16-5-3-4-6-19(16)21(18)28-20/h3-10,13H,11-12,14H2,1-2H3,(H,24,26).
What are the key properties of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 24560180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).