ethyl 2-[(3R,3aS,6aR)-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

C28H23Cl3N2O5S — CID 98374850

IUPACethyl 2-[(3R,3aS,6aR)-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
SMILESCCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)sc2c1CCCC2
InChIInChI=1S/C28H23Cl3N2O5S/c1-2-37-28(36)21-18-5-3-4-6-20(18)39-27(21)32-25(34)22-23(17-12-9-15(30)13-19(17)31)33(38-24(22)26(32)35)16-10-7-14(29)8-11-16/h7-13,22-24H,2-6H2,1H3/t22-,23-,24+/m0/s1
InChIKeyIWFOOAMFMMDWIE-KMDXXIMOSA-N
MW605.93 g/mol
LogP6.81
Rot. Bonds5

About ethyl 2-[(3R,3aS,6aR)-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

ethyl 2-[(3R,3aS,6aR)-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 (PubChem CID 98374850) has the molecular formula C28H23Cl3N2O5S and a molecular weight of 605.93 g/mol. Its IUPAC name is ethyl 2-[(3R,3aS,6aR)-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.

Molecular Properties

Compound Nameethyl 2-[(3R,3aS,6aR)-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
PubChem CID98374850
Molecular FormulaC28H23Cl3N2O5S
Molecular Weight605.93 g/mol
Exact Mass604.04
IUPAC Nameethyl 2-[(3R,3aS,6aR)-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
SMILESCCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)sc2c1CCCC2
InChIInChI=1S/C28H23Cl3N2O5S/c1-2-37-28(36)21-18-5-3-4-6-20(18)39-27(21)32-25(34)22-23(17-12-9-15(30)13-19(17)31)33(38-24(22)26(32)35)16-10-7-14(29)8-11-16/h7-13,22-24H,2-6H2,1H3/t22-,23-,24+/m0/s1
InChIKeyIWFOOAMFMMDWIE-KMDXXIMOSA-N
XLogP6.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.93
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R,3aS,6aR)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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 98374865
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-[(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
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
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
ethyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124582736
(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586799
methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 98171736
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-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124908089
ethyl 2-[(3aR,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126305181
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,3aS,6aR)-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?
The IUPAC name of ethyl 2-[(3R,3aS,6aR)-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 98374850) is ethyl 2-[(3R,3aS,6aR)-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.
What is the SMILES notation for ethyl 2-[(3R,3aS,6aR)-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?
The canonical SMILES for ethyl 2-[(3R,3aS,6aR)-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 is CCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(3R,3aS,6aR)-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?
The InChIKey is IWFOOAMFMMDWIE-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H23Cl3N2O5S/c1-2-37-28(36)21-18-5-3-4-6-20(18)39-27(21)32-25(34)22-23(17-12-9-15(30)13-19(17)31)33(38-24(22)26(32)35)16-10-7-14(29)8-11-16/h7-13,22-24H,2-6H2,1H3/t22-,23-,24+/m0/s1.
What are the key properties of ethyl 2-[(3R,3aS,6aR)-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?
ethyl 2-[(3R,3aS,6aR)-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 has a molecular weight of 605.93 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,3aS,6aR)-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 is sourced from PubChem (CID 98374850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).