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

C26H24N2O5S2 — CID 4083824

IUPACmethyl 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
SMILESCOC(=O)c1c(N2C(=O)C3ON(c4ccccc4C)C(c4cccs4)C3C2=O)sc2c1CCCC2
InChIInChI=1S/C26H24N2O5S2/c1-14-8-3-5-10-16(14)28-21(18-12-7-13-34-18)20-22(33-28)24(30)27(23(20)29)25-19(26(31)32-2)15-9-4-6-11-17(15)35-25/h3,5,7-8,10,12-13,20-22H,4,6,9,11H2,1-2H3
InChIKeyWSKABRHZVHHUGL-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.83
Rot. Bonds4

About 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

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 (PubChem CID 4083824) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4083824
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(N2C(=O)C3ON(c4ccccc4C)C(c4cccs4)C3C2=O)sc2c1CCCC2
InChIInChI=1S/C26H24N2O5S2/c1-14-8-3-5-10-16(14)28-21(18-12-7-13-34-18)20-22(33-28)24(30)27(23(20)29)25-19(26(31)32-2)15-9-4-6-11-17(15)35-25/h3,5,7-8,10,12-13,20-22H,4,6,9,11H2,1-2H3
InChIKeyWSKABRHZVHHUGL-UHFFFAOYSA-N
XLogP4.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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
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-[(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
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-[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
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-[(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
methyl 2-[(3aS,4S,7R,7aR)-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 7106430
2-[(3S,3aR,6aS)-3-(furan-2-yl)-2-(2-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-carbonitrile
CID 124767264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(N2C(=O)C3ON(c4ccccc4C)C(c4cccs4)C3C2=O)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is WSKABRHZVHHUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-14-8-3-5-10-16(14)28-21(18-12-7-13-34-18)20-22(33-28)24(30)27(23(20)29)25-19(26(31)32-2)15-9-4-6-11-17(15)35-25/h3,5,7-8,10,12-13,20-22H,4,6,9,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 508.62 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4083824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).