methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate

C33H32O3S — CID 22000374

IUPACmethyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc3cc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cc3c2)s1
InChIInChI=1S/C33H32O3S/c1-35-32(34)31-10-9-30(37-31)26-8-7-25-16-29(36-20-21-5-3-2-4-6-21)28(15-27(25)14-26)33-17-22-11-23(18-33)13-24(12-22)19-33/h2-10,14-16,22-24H,11-13,17-20H2,1H3
InChIKeyGSBQMCRZMXLPRX-UHFFFAOYSA-N
MW508.68 g/mol
LogP8.40
Rot. Bonds6

About methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate

methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate (PubChem CID 22000374) has the molecular formula C33H32O3S and a molecular weight of 508.68 g/mol. Its IUPAC name is methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate
PubChem CID22000374
Molecular FormulaC33H32O3S
Molecular Weight508.68 g/mol
Exact Mass508.21
IUPAC Namemethyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc3cc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cc3c2)s1
InChIInChI=1S/C33H32O3S/c1-35-32(34)31-10-9-30(37-31)26-8-7-25-16-29(36-20-21-5-3-2-4-6-21)28(15-27(25)14-26)33-17-22-11-23(18-33)13-24(12-22)19-33/h2-10,14-16,22-24H,11-13,17-20H2,1H3
InChIKeyGSBQMCRZMXLPRX-UHFFFAOYSA-N
XLogP8.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate (CID 22000374) is methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccc3cc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cc3c2)s1.
What is the InChIKey of methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate?
The InChIKey is GSBQMCRZMXLPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O3S/c1-35-32(34)31-10-9-30(37-31)26-8-7-25-16-29(36-20-21-5-3-2-4-6-21)28(15-27(25)14-26)33-17-22-11-23(18-33)13-24(12-22)19-33/h2-10,14-16,22-24H,11-13,17-20H2,1H3.
What are the key properties of methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate?
methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate has a molecular weight of 508.68 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-(1-adamantyl)-6-phenylmethoxynaphthalen-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 22000374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).