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

C24H28N2O4S2 — CID 92764186

IUPACmethyl (6S)-2-[(3R)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)C[C@@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C24H28N2O4S2/c1-24(2,3)13-5-10-16-17(11-13)32-22(20(16)23(29)30-4)26-19(27)12-18(21(26)28)31-15-8-6-14(25)7-9-15/h6-9,13,18H,5,10-12,25H2,1-4H3/t13-,18+/m0/s1
InChIKeySDIVDZKPOBVQLE-SCLBCKFNSA-N
MW472.63 g/mol
LogP4.69
Rot. Bonds4

About 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

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 (PubChem CID 92764186) has the molecular formula C24H28N2O4S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (6S)-2-[(3R)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92764186
Molecular FormulaC24H28N2O4S2
Molecular Weight472.63 g/mol
Exact Mass472.15
IUPAC Namemethyl (6S)-2-[(3R)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)C[C@@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C24H28N2O4S2/c1-24(2,3)13-5-10-16-17(11-13)32-22(20(16)23(29)30-4)26-19(27)12-18(21(26)28)31-15-8-6-14(25)7-9-15/h6-9,13,18H,5,10-12,25H2,1-4H3/t13-,18+/m0/s1
InChIKeySDIVDZKPOBVQLE-SCLBCKFNSA-N
XLogP4.69
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53269744
methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 53269739
(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99130008
(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98470321
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 (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
ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19059299
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 (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 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894537
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
ethyl (6S)-2-[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98337764

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(N2C(=O)C[C@@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@H](C(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is SDIVDZKPOBVQLE-SCLBCKFNSA-N. The full InChI is InChI=1S/C24H28N2O4S2/c1-24(2,3)13-5-10-16-17(11-13)32-22(20(16)23(29)30-4)26-19(27)12-18(21(26)28)31-15-8-6-14(25)7-9-15/h6-9,13,18H,5,10-12,25H2,1-4H3/t13-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.63 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92764186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).