methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate

C38H31NO4S — CID 11135740

IUPACmethyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(C4(COC(c5ccccc5)(c5ccccc5)c5ccccc5)CC4)cc3)cncc2s1
InChIInChI=1S/C38H31NO4S/c1-41-36(40)34-23-32-33(24-39-25-35(32)44-34)43-31-19-17-27(18-20-31)37(21-22-37)26-42-38(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,23-25H,21-22,26H2,1H3
InChIKeyVBNPQJUNHFRVBA-UHFFFAOYSA-N
MW597.74 g/mol
LogP8.92
Rot. Bonds10

About methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate

methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 11135740) has the molecular formula C38H31NO4S and a molecular weight of 597.74 g/mol. Its IUPAC name is methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
PubChem CID11135740
Molecular FormulaC38H31NO4S
Molecular Weight597.74 g/mol
Exact Mass597.20
IUPAC Namemethyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(C4(COC(c5ccccc5)(c5ccccc5)c5ccccc5)CC4)cc3)cncc2s1
InChIInChI=1S/C38H31NO4S/c1-41-36(40)34-23-32-33(24-39-25-35(32)44-34)43-31-19-17-27(18-20-31)37(21-22-37)26-42-38(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,23-25H,21-22,26H2,1H3
InChIKeyVBNPQJUNHFRVBA-UHFFFAOYSA-N
XLogP8.92
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate (CID 11135740) is methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate is COC(=O)c1cc2c(Oc3ccc(C4(COC(c5ccccc5)(c5ccccc5)c5ccccc5)CC4)cc3)cncc2s1.
What is the InChIKey of methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is VBNPQJUNHFRVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO4S/c1-41-36(40)34-23-32-33(24-39-25-35(32)44-34)43-31-19-17-27(18-20-31)37(21-22-37)26-42-38(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,23-25H,21-22,26H2,1H3.
What are the key properties of methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 597.74 g/mol, XLogP of 8.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 11135740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).