methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate

C25H18O2S — CID 23400775

IUPACmethyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate
SMILESCOC(=O)C1SC2c3cc4ccccc4cc3C1c1cc3ccccc3cc12
InChIInChI=1S/C25H18O2S/c1-27-25(26)24-22-18-10-14-6-2-4-8-16(14)12-20(18)23(28-24)21-13-17-9-5-3-7-15(17)11-19(21)22/h2-13,22-24H,1H3
InChIKeyAZIXWBGWXMPCOS-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.82
Rot. Bonds1

About methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate

methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate (PubChem CID 23400775) has the molecular formula C25H18O2S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate.

Molecular Properties

Compound Namemethyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate
PubChem CID23400775
Molecular FormulaC25H18O2S
Molecular Weight382.48 g/mol
Exact Mass382.10
IUPAC Namemethyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate
SMILESCOC(=O)C1SC2c3cc4ccccc4cc3C1c1cc3ccccc3cc12
InChIInChI=1S/C25H18O2S/c1-27-25(26)24-22-18-10-14-6-2-4-8-16(14)12-20(18)23(28-24)21-13-17-9-5-3-7-15(17)11-19(21)22/h2-13,22-24H,1H3
InChIKeyAZIXWBGWXMPCOS-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate?
The IUPAC name of methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate (CID 23400775) is methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate.
What is the SMILES notation for methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate?
The canonical SMILES for methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate is COC(=O)C1SC2c3cc4ccccc4cc3C1c1cc3ccccc3cc12.
What is the InChIKey of methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate?
The InChIKey is AZIXWBGWXMPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O2S/c1-27-25(26)24-22-18-10-14-6-2-4-8-16(14)12-20(18)23(28-24)21-13-17-9-5-3-7-15(17)11-19(21)22/h2-13,22-24H,1H3.
What are the key properties of methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate?
methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate is sourced from PubChem (CID 23400775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).