methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C21H24N2O5S — CID 23999890

IUPACmethyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OC(=O)c2cccc(N)c2)sc2c1CCCCC2
InChIInChI=1S/C21H24N2O5S/c1-12(28-20(25)13-7-6-8-14(22)11-13)18(24)23-19-17(21(26)27-2)15-9-4-3-5-10-16(15)29-19/h6-8,11-12H,3-5,9-10,22H2,1-2H3,(H,23,24)
InChIKeyKOZSMWWHODCGLX-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.57
Rot. Bonds5

About methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 23999890) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID23999890
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namemethyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OC(=O)c2cccc(N)c2)sc2c1CCCCC2
InChIInChI=1S/C21H24N2O5S/c1-12(28-20(25)13-7-6-8-14(22)11-13)18(24)23-19-17(21(26)27-2)15-9-4-3-5-10-16(15)29-19/h6-8,11-12H,3-5,9-10,22H2,1-2H3,(H,23,24)
InChIKeyKOZSMWWHODCGLX-UHFFFAOYSA-N
XLogP3.57
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916140
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732602
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2094892
methyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958470
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 93488284
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940201
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55686318
methyl 2-[2-(2-propan-2-ylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46764551
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3892618
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 23999890) is methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)OC(=O)c2cccc(N)c2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is KOZSMWWHODCGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-12(28-20(25)13-7-6-8-14(22)11-13)18(24)23-19-17(21(26)27-2)15-9-4-3-5-10-16(15)29-19/h6-8,11-12H,3-5,9-10,22H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23999890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).