methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C35H40N2O7S — CID 98380282

IUPACmethyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1cc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C(=O)OC)CC[C@@H](C(C)(C)C)C5)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1
InChIInChI=1S/C35H40N2O7S/c1-7-42-25-17-21(13-16-24(25)43-19-20-11-9-8-10-12-20)29-28-30(44-36(29)5)32(39)37(31(28)38)33-27(34(40)41-6)23-15-14-22(35(2,3)4)18-26(23)45-33/h8-13,16-17,22,28-30H,7,14-15,18-19H2,1-6H3/t22-,28+,29+,30+/m1/s1
InChIKeyYQTITJQOHZVGNB-REICUKPBSA-N
MW632.78 g/mol
LogP6.14
Rot. Bonds8

About methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98380282) has the molecular formula C35H40N2O7S and a molecular weight of 632.78 g/mol. Its IUPAC name is methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID98380282
Molecular FormulaC35H40N2O7S
Molecular Weight632.78 g/mol
Exact Mass632.26
IUPAC Namemethyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1cc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C(=O)OC)CC[C@@H](C(C)(C)C)C5)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1
InChIInChI=1S/C35H40N2O7S/c1-7-42-25-17-21(13-16-24(25)43-19-20-11-9-8-10-12-20)29-28-30(44-36(29)5)32(39)37(31(28)38)33-27(34(40)41-6)23-15-14-22(35(2,3)4)18-26(23)45-33/h8-13,16-17,22,28-30H,7,14-15,18-19H2,1-6H3/t22-,28+,29+,30+/m1/s1
InChIKeyYQTITJQOHZVGNB-REICUKPBSA-N
XLogP6.14
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99673076
(3R,3aR,6aS)-5-(4-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576839
(3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2048510
(3S,3aS,6aR)-5-(4-butoxyphenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360548
methyl (6S)-2-[(3S,3aR,6aR)-3-[5-(4-fluorophenyl)furan-2-yl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124775130
methyl 6-tert-butyl-2-[3-[5-(4-fluorophenyl)furan-2-yl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3652136
(6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126091587
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CID 92764186
(3S,3aR,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2032300
(3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98693304
(3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359781
(3R,3aR,6aS)-5-(2-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98380407

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98380282) is methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1cc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C(=O)OC)CC[C@@H](C(C)(C)C)C5)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1.
What is the InChIKey of methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YQTITJQOHZVGNB-REICUKPBSA-N. The full InChI is InChI=1S/C35H40N2O7S/c1-7-42-25-17-21(13-16-24(25)43-19-20-11-9-8-10-12-20)29-28-30(44-36(29)5)32(39)37(31(28)38)33-27(34(40)41-6)23-15-14-22(35(2,3)4)18-26(23)45-33/h8-13,16-17,22,28-30H,7,14-15,18-19H2,1-6H3/t22-,28+,29+,30+/m1/s1.
What are the key properties of methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 632.78 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-2-[(3R,3aS,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98380282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).