[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C20H23NO5S — CID 8576767

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
InChIInChI=1S/C20H23NO5S/c1-12(19(22)21-8-9-24-2)26-20(23)17-11-14-5-4-13-10-15(25-3)6-7-16(13)18(14)27-17/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyIRIRVJAWRUBIAP-LBPRGKRZSA-N
MW389.47 g/mol
LogP2.83
Rot. Bonds7

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 8576767) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID8576767
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
InChIInChI=1S/C20H23NO5S/c1-12(19(22)21-8-9-24-2)26-20(23)17-11-14-5-4-13-10-15(25-3)6-7-16(13)18(14)27-17/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyIRIRVJAWRUBIAP-LBPRGKRZSA-N
XLogP2.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428721
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-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975813
N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619278
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8603337
N-(2-ethyl-6-methylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7900221
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683699
N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947191

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 8576767) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COCCNC(=O)[C@H](C)OC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is IRIRVJAWRUBIAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-12(19(22)21-8-9-24-2)26-20(23)17-11-14-5-4-13-10-15(25-3)6-7-16(13)18(14)27-17/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 8576767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).