methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H17NO5S — CID 28637903

IUPACmethyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C14H17NO5S/c1-19-11(17)7-10(16)15-13-12(14(18)20-2)8-5-3-4-6-9(8)21-13/h3-7H2,1-2H3,(H,15,16)
InChIKeyKZOZXDXYMRZQKS-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 28637903) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID28637903
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C14H17NO5S/c1-19-11(17)7-10(16)15-13-12(14(18)20-2)8-5-3-4-6-9(8)21-13/h3-7H2,1-2H3,(H,15,16)
InChIKeyKZOZXDXYMRZQKS-UHFFFAOYSA-N
XLogP1.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003
methyl 2-[(2-propan-2-yloxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 115609864
methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43031216

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 28637903) is methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KZOZXDXYMRZQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-19-11(17)7-10(16)15-13-12(14(18)20-2)8-5-3-4-6-9(8)21-13/h3-7H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 28637903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).