methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C11H12O3S — CID 23301505

IUPACmethyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(C=O)sc2c1CCCC2
InChIInChI=1S/C11H12O3S/c1-14-11(13)10-7-4-2-3-5-8(7)15-9(10)6-12/h6H,2-5H2,1H3
InChIKeyPUPFYYBVGMMUAN-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.23
Rot. Bonds2

About methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23301505) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23301505
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(C=O)sc2c1CCCC2
InChIInChI=1S/C11H12O3S/c1-14-11(13)10-7-4-2-3-5-8(7)15-9(10)6-12/h6H,2-5H2,1H3
InChIKeyPUPFYYBVGMMUAN-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 155389572
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 5221128
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 62846380
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23301505) is methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(C=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PUPFYYBVGMMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-14-11(13)10-7-4-2-3-5-8(7)15-9(10)6-12/h6H,2-5H2,1H3.
What are the key properties of methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 224.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23301505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).