ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate

C31H27N3O5S2 — CID 11284713

IUPACethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=S)Nc2ccccc2)CSC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H27N3O5S2/c1-2-39-29(38)31(18-41-27-24(31)25(35)21-15-9-10-16-22(21)26(27)36)34-28(37)23(17-19-11-5-3-6-12-19)33-30(40)32-20-13-7-4-8-14-20/h3-16,23H,2,17-18H2,1H3,(H,34,37)(H2,32,33,40)/t23-,31?/m0/s1
InChIKeyFCILYTAVGHWBTQ-YNBNEFOKSA-N
MW585.71 g/mol
LogP4.08
Rot. Bonds8

About ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate

ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate (PubChem CID 11284713) has the molecular formula C31H27N3O5S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate
PubChem CID11284713
Molecular FormulaC31H27N3O5S2
Molecular Weight585.71 g/mol
Exact Mass585.14
IUPAC Nameethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=S)Nc2ccccc2)CSC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H27N3O5S2/c1-2-39-29(38)31(18-41-27-24(31)25(35)21-15-9-10-16-22(21)26(27)36)34-28(37)23(17-19-11-5-3-6-12-19)33-30(40)32-20-13-7-4-8-14-20/h3-16,23H,2,17-18H2,1H3,(H,34,37)(H2,32,33,40)/t23-,31?/m0/s1
InChIKeyFCILYTAVGHWBTQ-YNBNEFOKSA-N
XLogP4.08
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate?
The IUPAC name of ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate (CID 11284713) is ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate.
What is the SMILES notation for ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate?
The canonical SMILES for ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate is CCOC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=S)Nc2ccccc2)CSC2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate?
The InChIKey is FCILYTAVGHWBTQ-YNBNEFOKSA-N. The full InChI is InChI=1S/C31H27N3O5S2/c1-2-39-29(38)31(18-41-27-24(31)25(35)21-15-9-10-16-22(21)26(27)36)34-28(37)23(17-19-11-5-3-6-12-19)33-30(40)32-20-13-7-4-8-14-20/h3-16,23H,2,17-18H2,1H3,(H,34,37)(H2,32,33,40)/t23-,31?/m0/s1.
What are the key properties of ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate?
ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,9-dioxo-3-[[(2S)-3-phenyl-2-(phenylcarbamothioylamino)propanoyl]amino]-2H-benzo[f][1]benzothiole-3-carboxylate is sourced from PubChem (CID 11284713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).