(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C25H21N3O2S2 — CID 98470321

IUPAC(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@H](c1ccccc1)C2
InChIInChI=1S/C25H21N3O2S2/c26-14-20-19-11-6-16(15-4-2-1-3-5-15)12-21(19)32-25(20)28-23(29)13-22(24(28)30)31-18-9-7-17(27)8-10-18/h1-5,7-10,16,22H,6,11-13,27H2/t16-,22-/m0/s1
InChIKeyGFQDEZXFVGTVAX-AOMKIAJQSA-N
MW459.60 g/mol
LogP4.90
Rot. Bonds4

About (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 98470321) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID98470321
Molecular FormulaC25H21N3O2S2
Molecular Weight459.60 g/mol
Exact Mass459.11
IUPAC Name(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@H](c1ccccc1)C2
InChIInChI=1S/C25H21N3O2S2/c26-14-20-19-11-6-16(15-4-2-1-3-5-15)12-21(19)32-25(20)28-23(29)13-22(24(28)30)31-18-9-7-17(27)8-10-18/h1-5,7-10,16,22H,6,11-13,27H2/t16-,22-/m0/s1
InChIKeyGFQDEZXFVGTVAX-AOMKIAJQSA-N
XLogP4.90
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile 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
2-[anilino-[(3R)-1-[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 99129235
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
2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 22782159
2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99130100
2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7112155
3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 53269701
2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 134600648
3-(4-aminophenyl)sulfanyl-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 19631153
2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 95970180
3-(4-aminophenyl)sulfanyl-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 19059586
(1R,6S)-6-[[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 98337359

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (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) is (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@H](c1ccccc1)C2.
What is the InChIKey of (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is GFQDEZXFVGTVAX-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c26-14-20-19-11-6-16(15-4-2-1-3-5-15)12-21(19)32-25(20)28-23(29)13-22(24(28)30)31-18-9-7-17(27)8-10-18/h1-5,7-10,16,22H,6,11-13,27H2/t16-,22-/m0/s1.
What are the key properties of (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 459.60 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 98470321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).