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

C29H21N5O2S2 — CID 99129235

IUPAC2-[anilino-[(3R)-1-[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2sc3c(c2C#N)CC[C@H](c2ccccc2)C3)C1=O
InChIInChI=1S/C29H21N5O2S2/c30-15-20(16-31)27(33-21-9-5-2-6-10-21)37-25-14-26(35)34(28(25)36)29-23(17-32)22-12-11-19(13-24(22)38-29)18-7-3-1-4-8-18/h1-10,19,25,33H,11-14H2/t19-,25+/m0/s1
InChIKeyPPJKPSKLHGAKLC-UQBPGWFLSA-N
MW535.65 g/mol
LogP5.63
Rot. Bonds6

About 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

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 (PubChem CID 99129235) has the molecular formula C29H21N5O2S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[anilino-[(3R)-1-[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
PubChem CID99129235
Molecular FormulaC29H21N5O2S2
Molecular Weight535.65 g/mol
Exact Mass535.11
IUPAC Name2-[anilino-[(3R)-1-[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2sc3c(c2C#N)CC[C@H](c2ccccc2)C3)C1=O
InChIInChI=1S/C29H21N5O2S2/c30-15-20(16-31)27(33-21-9-5-2-6-10-21)37-25-14-26(35)34(28(25)36)29-23(17-32)22-12-11-19(13-24(22)38-29)18-7-3-1-4-8-18/h1-10,19,25,33H,11-14H2/t19-,25+/m0/s1
InChIKeyPPJKPSKLHGAKLC-UQBPGWFLSA-N
XLogP5.63
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2sc3c(c2C#N)CC[C@H](c2ccccc2)C3)C1=O.
What is the InChIKey of 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?
The InChIKey is PPJKPSKLHGAKLC-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H21N5O2S2/c30-15-20(16-31)27(33-21-9-5-2-6-10-21)37-25-14-26(35)34(28(25)36)29-23(17-32)22-12-11-19(13-24(22)38-29)18-7-3-1-4-8-18/h1-10,19,25,33H,11-14H2/t19-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 535.65 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99129235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).