methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate

C18H14O4S — CID 174245692

IUPACmethyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=O)ccc(OCc3ccccc3)c2s1
InChIInChI=1S/C18H14O4S/c1-21-18(20)16-9-14-13(10-19)7-8-15(17(14)23-16)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyPFAHHUDBSXQBAC-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.08
Rot. Bonds5

About methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate

methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate (PubChem CID 174245692) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate
PubChem CID174245692
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Namemethyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=O)ccc(OCc3ccccc3)c2s1
InChIInChI=1S/C18H14O4S/c1-21-18(20)16-9-14-13(10-19)7-8-15(17(14)23-16)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyPFAHHUDBSXQBAC-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate
CID 131384559
7-phenylmethoxy-1-benzothiophene-4-carbaldehyde
CID 22647611
methyl 7-formyl-4-hydroxy-1-benzothiophene-2-carboxylate
CID 131475879
dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate
CID 10696903
2-amino-3-methoxy-4-phenylmethoxybenzaldehyde
CID 137428196
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
2-phenylmethoxy-5-propan-2-ylbenzaldehyde
CID 87719757
8-phenylmethoxypyrene-1-carbaldehyde
CID 19738636
methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate (CID 174245692) is methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C=O)ccc(OCc3ccccc3)c2s1.
What is the InChIKey of methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate?
The InChIKey is PFAHHUDBSXQBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c1-21-18(20)16-9-14-13(10-19)7-8-15(17(14)23-16)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate?
methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 174245692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).