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

C35H33FN2O6S — CID 124775130

IUPACmethyl (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
SMILESCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](c4ccc(-c5ccc(F)cc5)o4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C35H33FN2O6S/c1-35(2,3)20-12-15-23-26(18-20)45-33(27(23)34(41)42-4)37-31(39)28-29(25-17-16-24(43-25)19-10-13-21(36)14-11-19)38(44-30(28)32(37)40)22-8-6-5-7-9-22/h5-11,13-14,16-17,20,28-30H,12,15,18H2,1-4H3/t20-,28+,29+,30+/m0/s1
InChIKeyXADVKYJPWGMYDS-PLMLIJPGSA-N
MW628.72 g/mol
LogP7.14
Rot. Bonds5

About 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

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 (PubChem CID 124775130) has the molecular formula C35H33FN2O6S and a molecular weight of 628.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID124775130
Molecular FormulaC35H33FN2O6S
Molecular Weight628.72 g/mol
Exact Mass628.20
IUPAC Namemethyl (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
SMILESCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](c4ccc(-c5ccc(F)cc5)o4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C35H33FN2O6S/c1-35(2,3)20-12-15-23-26(18-20)45-33(27(23)34(41)42-4)37-31(39)28-29(25-17-16-24(43-25)19-10-13-21(36)14-11-19)38(44-30(28)32(37)40)22-8-6-5-7-9-22/h5-11,13-14,16-17,20,28-30H,12,15,18H2,1-4H3/t20-,28+,29+,30+/m0/s1
InChIKeyXADVKYJPWGMYDS-PLMLIJPGSA-N
XLogP7.14
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
methyl (6S)-2-[(3R)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92764186
methyl 2-[3-(3-nitrophenyl)-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 5004396
7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3696780
methyl 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98375041
methyl 2-[(3R,3aS,6aR)-2-(2-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1188626
(3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2012981
methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate
CID 3481010
(3R,3aR,6aR)-5-(4-bromophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98168129
methyl 2-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98171717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](c4ccc(-c5ccc(F)cc5)o4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CC[C@H](C(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is XADVKYJPWGMYDS-PLMLIJPGSA-N. The full InChI is InChI=1S/C35H33FN2O6S/c1-35(2,3)20-12-15-23-26(18-20)45-33(27(23)34(41)42-4)37-31(39)28-29(25-17-16-24(43-25)19-10-13-21(36)14-11-19)38(44-30(28)32(37)40)22-8-6-5-7-9-22/h5-11,13-14,16-17,20,28-30H,12,15,18H2,1-4H3/t20-,28+,29+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 628.72 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124775130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).