methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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

C29H28N2O5S — CID 100879339

IUPACmethyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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
SMILESCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4C)O[C@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C29H28N2O5S/c1-16-12-14-18(15-13-16)24-23-25(36-31(24)20-10-6-4-8-17(20)2)27(33)30(26(23)32)28-22(29(34)35-3)19-9-5-7-11-21(19)37-28/h4,6,8,10,12-15,23-25H,5,7,9,11H2,1-3H3/t23-,24+,25+/m0/s1
InChIKeyGXCHQBXNZCNSIZ-ISJGIBHGSA-N
MW516.62 g/mol
LogP5.08
Rot. Bonds4

About methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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

methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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 (PubChem CID 100879339) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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.

Molecular Properties

Compound Namemethyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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
PubChem CID100879339
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Namemethyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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
SMILESCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4C)O[C@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C29H28N2O5S/c1-16-12-14-18(15-13-16)24-23-25(36-31(24)20-10-6-4-8-17(20)2)27(33)30(26(23)32)28-22(29(34)35-3)19-9-5-7-11-21(19)37-28/h4,6,8,10,12-15,23-25H,5,7,9,11H2,1-3H3/t23-,24+,25+/m0/s1
InChIKeyGXCHQBXNZCNSIZ-ISJGIBHGSA-N
XLogP5.08
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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 with MolForge

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Related Compounds

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
ethyl 2-[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 4167150
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-[2-(2-methylphenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4083824
methyl 2-[(3R,3aR,6aS)-3-(4-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 98137483
2-[(3R,3aS,6aS)-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-carbonitrile
CID 98375458
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
ethyl 2-[(3R,3aR,6aR)-3-(4-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 98375482
2-[(3R,3aR,6aR)-3-(4-methylphenyl)-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-carbonitrile
CID 98375475
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
methyl 2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98273735
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 98233742

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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?
The IUPAC name of methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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 100879339) is methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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.
What is the SMILES notation for methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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?
The canonical SMILES for methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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 is COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4C)O[C@H]3C2=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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?
The InChIKey is GXCHQBXNZCNSIZ-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-16-12-14-18(15-13-16)24-23-25(36-31(24)20-10-6-4-8-17(20)2)27(33)30(26(23)32)28-22(29(34)35-3)19-9-5-7-11-21(19)37-28/h4,6,8,10,12-15,23-25H,5,7,9,11H2,1-3H3/t23-,24+,25+/m0/s1.
What are the key properties of methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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?
methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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 has a molecular weight of 516.62 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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 is sourced from PubChem (CID 100879339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).