6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid

C71H74N2O31S3 — CID 160991224

IUPAC6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)c1ccc2c(OCC(=O)O)c(C(=O)O)sc2c1.COC(=O)COc1c(C(=O)OC)sc2cc(C(=O)OC(C)(C)C)ccc12.COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-].COC(=O)c1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].COC(=O)c1sc2cc(C(=O)OC(C)(C)C)ccc2c1O
InChIInChI=1S/C18H20O7S.C16H16O7S.C15H16O5S.C13H15NO6.C9H7NO6/c1-18(2,3)25-16(20)10-6-7-11-12(8-10)26-15(17(21)23-5)14(11)24-9-13(19)22-4;1-16(2,3)23-15(21)8-4-5-9-10(6-8)24-13(14(19)20)12(9)22-7-11(17)18;1-15(2,3)20-13(17)8-5-6-9-10(7-8)21-12(11(9)16)14(18)19-4;1-13(2,3)20-11(15)8-5-6-9(12(16)19-4)10(7-8)14(17)18;1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h6-8H,9H2,1-5H3;4-6H,7H2,1-3H3,(H,17,18)(H,19,20);5-7,16H,1-4H3;5-7H,1-4H3;2-4H,1H3,(H,11,12)
InChIKeyTUQQPGHLRRWWPZ-UHFFFAOYSA-N
MW1547.56 g/mol
LogP12.98
Rot. Bonds18

About 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid

6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid (PubChem CID 160991224) has the molecular formula C71H74N2O31S3 and a molecular weight of 1547.56 g/mol. Its IUPAC name is 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid
PubChem CID160991224
Molecular FormulaC71H74N2O31S3
Molecular Weight1547.56 g/mol
Exact Mass1546.34
IUPAC Name6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)c1ccc2c(OCC(=O)O)c(C(=O)O)sc2c1.COC(=O)COc1c(C(=O)OC)sc2cc(C(=O)OC(C)(C)C)ccc12.COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-].COC(=O)c1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].COC(=O)c1sc2cc(C(=O)OC(C)(C)C)ccc2c1O
InChIInChI=1S/C18H20O7S.C16H16O7S.C15H16O5S.C13H15NO6.C9H7NO6/c1-18(2,3)25-16(20)10-6-7-11-12(8-10)26-15(17(21)23-5)14(11)24-9-13(19)22-4;1-16(2,3)23-15(21)8-4-5-9-10(6-8)24-13(14(19)20)12(9)22-7-11(17)18;1-15(2,3)20-13(17)8-5-6-9-10(7-8)21-12(11(9)16)14(18)19-4;1-13(2,3)20-11(15)8-5-6-9(12(16)19-4)10(7-8)14(17)18;1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h6-8H,9H2,1-5H3;4-6H,7H2,1-3H3,(H,17,18)(H,19,20);5-7,16H,1-4H3;5-7H,1-4H3;2-4H,1H3,(H,11,12)
InChIKeyTUQQPGHLRRWWPZ-UHFFFAOYSA-N
XLogP12.98
TPSA473.57 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.56
LogP ≤ 512.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid with MolForge

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Related Compounds

tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate
CID 68542571
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid?
The IUPAC name of 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid (CID 160991224) is 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid.
What is the SMILES notation for 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid?
The canonical SMILES for 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid is CC(C)(C)OC(=O)c1ccc2c(OCC(=O)O)c(C(=O)O)sc2c1.COC(=O)COc1c(C(=O)OC)sc2cc(C(=O)OC(C)(C)C)ccc12.COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-].COC(=O)c1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].COC(=O)c1sc2cc(C(=O)OC(C)(C)C)ccc2c1O.
What is the InChIKey of 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid?
The InChIKey is TUQQPGHLRRWWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7S.C16H16O7S.C15H16O5S.C13H15NO6.C9H7NO6/c1-18(2,3)25-16(20)10-6-7-11-12(8-10)26-15(17(21)23-5)14(11)24-9-13(19)22-4;1-16(2,3)23-15(21)8-4-5-9-10(6-8)24-13(14(19)20)12(9)22-7-11(17)18;1-15(2,3)20-13(17)8-5-6-9-10(7-8)21-12(11(9)16)14(18)19-4;1-13(2,3)20-11(15)8-5-6-9(12(16)19-4)10(7-8)14(17)18;1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h6-8H,9H2,1-5H3;4-6H,7H2,1-3H3,(H,17,18)(H,19,20);5-7,16H,1-4H3;5-7H,1-4H3;2-4H,1H3,(H,11,12).
What are the key properties of 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid?
6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid has a molecular weight of 1547.56 g/mol, XLogP of 12.98, 18 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 2-O-methyl 3-hydroxy-1-benzothiophene-2,6-dicarboxylate;6-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2,6-dicarboxylate;4-O-tert-butyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate;3-(carboxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzothiophene-2-carboxylic acid;4-methoxycarbonyl-3-nitrobenzoic acid is sourced from PubChem (CID 160991224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).