methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate

C31H23N3O2S2 — CID 118146399

IUPACmethyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate
SMILESCOC(=O)C1(C#N)[C@H](C2C=CC=CC2C)c2sc3c(sc4cc5ccccc5cc43)c2[C@H](C)C1(C#N)C#N
InChIInChI=1S/C31H23N3O2S2/c1-17-8-4-7-11-21(17)25-27-24(18(2)30(14-32,15-33)31(25,16-34)29(35)36-3)28-26(38-27)22-12-19-9-5-6-10-20(19)13-23(22)37-28/h4-13,17-18,21,25H,1-3H3/t17?,18-,21?,25+,31?/m0/s1
InChIKeyHOWIPCRENUTCEZ-MMFWVOAKSA-N
MW533.68 g/mol
LogP7.56
Rot. Bonds2

About methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate

methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate (PubChem CID 118146399) has the molecular formula C31H23N3O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate
PubChem CID118146399
Molecular FormulaC31H23N3O2S2
Molecular Weight533.68 g/mol
Exact Mass533.12
IUPAC Namemethyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate
SMILESCOC(=O)C1(C#N)[C@H](C2C=CC=CC2C)c2sc3c(sc4cc5ccccc5cc43)c2[C@H](C)C1(C#N)C#N
InChIInChI=1S/C31H23N3O2S2/c1-17-8-4-7-11-21(17)25-27-24(18(2)30(14-32,15-33)31(25,16-34)29(35)36-3)28-26(38-27)22-12-19-9-5-6-10-20(19)13-23(22)37-28/h4-13,17-18,21,25H,1-3H3/t17?,18-,21?,25+,31?/m0/s1
InChIKeyHOWIPCRENUTCEZ-MMFWVOAKSA-N
XLogP7.56
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate?
The IUPAC name of methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate (CID 118146399) is methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate.
What is the SMILES notation for methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate?
The canonical SMILES for methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate is COC(=O)C1(C#N)[C@H](C2C=CC=CC2C)c2sc3c(sc4cc5ccccc5cc43)c2[C@H](C)C1(C#N)C#N.
What is the InChIKey of methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate?
The InChIKey is HOWIPCRENUTCEZ-MMFWVOAKSA-N. The full InChI is InChI=1S/C31H23N3O2S2/c1-17-8-4-7-11-21(17)25-27-24(18(2)30(14-32,15-33)31(25,16-34)29(35)36-3)28-26(38-27)22-12-19-9-5-6-10-20(19)13-23(22)37-28/h4-13,17-18,21,25H,1-3H3/t17?,18-,21?,25+,31?/m0/s1.
What are the key properties of methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate?
methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate has a molecular weight of 533.68 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate is sourced from PubChem (CID 118146399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).