N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C18H20N2O3S — CID 9465617

IUPACN-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)NCCNC(C)=O)sc1-2
InChIInChI=1S/C18H20N2O3S/c1-11(21)19-7-8-20-18(22)16-10-13-4-3-12-9-14(23-2)5-6-15(12)17(13)24-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyHDFZNRAFZYWDAK-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.39
Rot. Bonds5

About N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 9465617) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID9465617
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)NCCNC(C)=O)sc1-2
InChIInChI=1S/C18H20N2O3S/c1-11(21)19-7-8-20-18(22)16-10-13-4-3-12-9-14(23-2)5-6-15(12)17(13)24-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyHDFZNRAFZYWDAK-UHFFFAOYSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947191
8-methoxy-N-(3-phenylpropyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46082980
N-(2-ethyl-6-methylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7900221
methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate
CID 143267988
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428721
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8603337
6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 137369581

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 9465617) is N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is COc1ccc2c(c1)CCc1cc(C(=O)NCCNC(C)=O)sc1-2.
What is the InChIKey of N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is HDFZNRAFZYWDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11(21)19-7-8-20-18(22)16-10-13-4-3-12-9-14(23-2)5-6-15(12)17(13)24-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 9465617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).