methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate

C30H22N2O2S — CID 102335857

IUPACmethyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate
SMILESCOC(=O)[C@@H]1C2=Cc3ccccc3C(C#N)(C#N)C23c2ccccc2SC[C@@H]3[C@H]1c1ccccc1
InChIInChI=1S/C30H22N2O2S/c1-34-28(33)27-23-15-20-11-5-6-12-21(20)29(17-31,18-32)30(23)22-13-7-8-14-25(22)35-16-24(30)26(27)19-9-3-2-4-10-19/h2-15,24,26-27H,16H2,1H3/t24-,26-,27-,30?/m1/s1
InChIKeyPTAWTAROXCOGHN-LOQIKKFYSA-N
MW474.59 g/mol
LogP5.62
Rot. Bonds2

About methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate

methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate (PubChem CID 102335857) has the molecular formula C30H22N2O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate.

Molecular Properties

Compound Namemethyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate
PubChem CID102335857
Molecular FormulaC30H22N2O2S
Molecular Weight474.59 g/mol
Exact Mass474.14
IUPAC Namemethyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate
SMILESCOC(=O)[C@@H]1C2=Cc3ccccc3C(C#N)(C#N)C23c2ccccc2SC[C@@H]3[C@H]1c1ccccc1
InChIInChI=1S/C30H22N2O2S/c1-34-28(33)27-23-15-20-11-5-6-12-21(20)29(17-31,18-32)30(23)22-13-7-8-14-25(22)35-16-24(30)26(27)19-9-3-2-4-10-19/h2-15,24,26-27H,16H2,1H3/t24-,26-,27-,30?/m1/s1
InChIKeyPTAWTAROXCOGHN-LOQIKKFYSA-N
XLogP5.62
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate?
The IUPAC name of methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate (CID 102335857) is methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate.
What is the SMILES notation for methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate?
The canonical SMILES for methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate is COC(=O)[C@@H]1C2=Cc3ccccc3C(C#N)(C#N)C23c2ccccc2SC[C@@H]3[C@H]1c1ccccc1.
What is the InChIKey of methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate?
The InChIKey is PTAWTAROXCOGHN-LOQIKKFYSA-N. The full InChI is InChI=1S/C30H22N2O2S/c1-34-28(33)27-23-15-20-11-5-6-12-21(20)29(17-31,18-32)30(23)22-13-7-8-14-25(22)35-16-24(30)26(27)19-9-3-2-4-10-19/h2-15,24,26-27H,16H2,1H3/t24-,26-,27-,30?/m1/s1.
What are the key properties of methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate?
methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate has a molecular weight of 474.59 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate is sourced from PubChem (CID 102335857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).