methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22N2O5S — CID 40538728

IUPACmethyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@@H]1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3C)c2C(=O)OC)C1
InChIInChI=1S/C20H22N2O5S/c1-4-12-8-9-14-16(10-12)28-19(17(14)20(24)27-3)21-18(23)13-6-5-7-15(11(13)2)22(25)26/h5-7,12H,4,8-10H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyXWDLQBZGNJXYEW-GFCCVEGCSA-N
MW402.47 g/mol
LogP4.52
Rot. Bonds5

About methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40538728) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40538728
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@@H]1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3C)c2C(=O)OC)C1
InChIInChI=1S/C20H22N2O5S/c1-4-12-8-9-14-16(10-12)28-19(17(14)20(24)27-3)21-18(23)13-6-5-7-15(11(13)2)22(25)26/h5-7,12H,4,8-10H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyXWDLQBZGNJXYEW-GFCCVEGCSA-N
XLogP4.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6S)-6-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7282751
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5050773
methyl 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
methyl (6R)-6-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1358783
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862685
2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4090676
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
CID 1083358
methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806
methyl 6-methyl-2-[(4-methyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617853
(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40538722
2-[(2-methyl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4190072
ethyl 2-[(3-chlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5069124

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40538728) is methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@@H]1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3C)c2C(=O)OC)C1.
What is the InChIKey of methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XWDLQBZGNJXYEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-12-8-9-14-16(10-12)28-19(17(14)20(24)27-3)21-18(23)13-6-5-7-15(11(13)2)22(25)26/h5-7,12H,4,8-10H2,1-3H3,(H,21,23)/t12-/m1/s1.
What are the key properties of methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-ethyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40538728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).