7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C22H25N3O2S — CID 95158128

IUPAC7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)N[C@H](C)c3c(C)nn(C)c3C)sc1-2
InChIInChI=1S/C22H25N3O2S/c1-12(20-13(2)24-25(4)14(20)3)23-22(26)19-11-16-7-6-15-10-17(27-5)8-9-18(15)21(16)28-19/h8-12H,6-7H2,1-5H3,(H,23,26)/t12-/m1/s1
InChIKeyGSSJLMZGMLJBJT-GFCCVEGCSA-N
MW395.53 g/mol
LogP4.36
Rot. Bonds4

About 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 95158128) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID95158128
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)N[C@H](C)c3c(C)nn(C)c3C)sc1-2
InChIInChI=1S/C22H25N3O2S/c1-12(20-13(2)24-25(4)14(20)3)23-22(26)19-11-16-7-6-15-10-17(27-5)8-9-18(15)21(16)28-19/h8-12H,6-7H2,1-5H3,(H,23,26)/t12-/m1/s1
InChIKeyGSSJLMZGMLJBJT-GFCCVEGCSA-N
XLogP4.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide with MolForge

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Related Compounds

methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947191
N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
2-(3-methoxyphenyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 95588667
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
N-[(2R)-5-(diethylamino)pentan-2-yl]-8-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 92761253
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767
4-(2-methoxyphenyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 91776202
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8603337
(3-methylphenyl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428964

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 95158128) is 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is COc1ccc2c(c1)CCc1cc(C(=O)N[C@H](C)c3c(C)nn(C)c3C)sc1-2.
What is the InChIKey of 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is GSSJLMZGMLJBJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-12(20-13(2)24-25(4)14(20)3)23-22(26)19-11-16-7-6-15-10-17(27-5)8-9-18(15)21(16)28-19/h8-12H,6-7H2,1-5H3,(H,23,26)/t12-/m1/s1.
What are the key properties of 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 95158128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).