4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate

C65H78N2O9S3 — CID 172929478

IUPAC4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(/C(=N\O)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1.COC(=O)c1ccc(C(=O)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1.Cc1c(/C(=N/O)c2ccc(C(=O)O)cc2)sc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C22H27NO3S.C22H26O3S.C21H25NO3S/c1-13-16-19(22(4,5)12-11-21(16,2)3)27-18(13)17(23-25)14-7-9-15(10-8-14)20(24)26-6;1-13-16-19(22(4,5)12-11-21(16,2)3)26-18(13)17(23)14-7-9-15(10-8-14)20(24)25-6;1-12-15-18(21(4,5)11-10-20(15,2)3)26-17(12)16(22-25)13-6-8-14(9-7-13)19(23)24/h7-10,25H,11-12H2,1-6H3;7-10H,11-12H2,1-6H3;6-9,25H,10-11H2,1-5H3,(H,23,24)/b23-17+;;22-16+
InChIKeyNYGYUWLGKICMMZ-FNEXEKJASA-N
MW1127.54 g/mol
LogP16.17
Rot. Bonds9

About 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate

4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate (PubChem CID 172929478) has the molecular formula C65H78N2O9S3 and a molecular weight of 1127.54 g/mol. Its IUPAC name is 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate
PubChem CID172929478
Molecular FormulaC65H78N2O9S3
Molecular Weight1127.54 g/mol
Exact Mass1126.49
IUPAC Name4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(/C(=N\O)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1.COC(=O)c1ccc(C(=O)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1.Cc1c(/C(=N/O)c2ccc(C(=O)O)cc2)sc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C22H27NO3S.C22H26O3S.C21H25NO3S/c1-13-16-19(22(4,5)12-11-21(16,2)3)27-18(13)17(23-25)14-7-9-15(10-8-14)20(24)26-6;1-13-16-19(22(4,5)12-11-21(16,2)3)26-18(13)17(23)14-7-9-15(10-8-14)20(24)25-6;1-12-15-18(21(4,5)11-10-20(15,2)3)26-17(12)16(22-25)13-6-8-14(9-7-13)19(23)24/h7-10,25H,11-12H2,1-6H3;7-10H,11-12H2,1-6H3;6-9,25H,10-11H2,1-5H3,(H,23,24)/b23-17+;;22-16+
InChIKeyNYGYUWLGKICMMZ-FNEXEKJASA-N
XLogP16.17
TPSA172.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.54
LogP ≤ 516.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate with MolForge

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Related Compounds

methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate
CID 118238579
4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid
CID 118238568
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
CID 118238632
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 143004624
lithium;4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;methyl 4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;hydroxide
CID 163809023
4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid
CID 118238594
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
CID 118238611

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate?
The IUPAC name of 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate (CID 172929478) is 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate.
What is the SMILES notation for 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate?
The canonical SMILES for 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate is COC(=O)c1ccc(/C(=N\O)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1.COC(=O)c1ccc(C(=O)c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1.Cc1c(/C(=N/O)c2ccc(C(=O)O)cc2)sc2c1C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate?
The InChIKey is NYGYUWLGKICMMZ-FNEXEKJASA-N. The full InChI is InChI=1S/C22H27NO3S.C22H26O3S.C21H25NO3S/c1-13-16-19(22(4,5)12-11-21(16,2)3)27-18(13)17(23-25)14-7-9-15(10-8-14)20(24)26-6;1-13-16-19(22(4,5)12-11-21(16,2)3)26-18(13)17(23)14-7-9-15(10-8-14)20(24)25-6;1-12-15-18(21(4,5)11-10-20(15,2)3)26-17(12)16(22-25)13-6-8-14(9-7-13)19(23)24/h7-10,25H,11-12H2,1-6H3;7-10H,11-12H2,1-6H3;6-9,25H,10-11H2,1-5H3,(H,23,24)/b23-17+;;22-16+.
What are the key properties of 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate?
4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate has a molecular weight of 1127.54 g/mol, XLogP of 16.17, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoic acid;methyl 4-[(E)-N-hydroxy-C-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)carbonimidoyl]benzoate;methyl 4-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophene-2-carbonyl)benzoate is sourced from PubChem (CID 172929478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).