methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate

C18H14O4S — CID 170338688

IUPACmethyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(C=O)sc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C18H14O4S/c1-21-18(20)17-14-9-13(7-8-15(14)23-16(17)10-19)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyAYTCZUQOLCOMCS-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.08
Rot. Bonds5

About methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate

methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate (PubChem CID 170338688) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate
PubChem CID170338688
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Namemethyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(C=O)sc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C18H14O4S/c1-21-18(20)17-14-9-13(7-8-15(14)23-16(17)10-19)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyAYTCZUQOLCOMCS-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

N-(1-amino-1-oxopropan-2-yl)-2-methyl-5-phenylmethoxy-1-benzothiophene-3-carboxamide
CID 170599572
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
2-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]-5-phenylmethoxy-1-benzothiophene-3-carboxamide
CID 170599542
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-phenylmethoxy-1-benzothiophene-3-carboxamide
CID 170599515
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate
CID 174245692
methyl 7-phenylmethoxypyrido[1,2-a]indole-10-carboxylate
CID 66667117

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate (CID 170338688) is methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate is COC(=O)c1c(C=O)sc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate?
The InChIKey is AYTCZUQOLCOMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c1-21-18(20)17-14-9-13(7-8-15(14)23-16(17)10-19)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate?
methyl 2-formyl-5-phenylmethoxy-1-benzothiophene-3-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 2-formyl-5-phenylmethoxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170338688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).