methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C23H28N2O4S — CID 55763108

IUPACmethyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)sc2c1CCCCC2
InChIInChI=1S/C23H28N2O4S/c1-14-9-11-16(12-10-14)18(24-15(2)26)13-20(27)25-22-21(23(28)29-3)17-7-5-4-6-8-19(17)30-22/h9-12,18H,4-8,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWDDGSAGMDYQEHE-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.32
Rot. Bonds6

About methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55763108) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55763108
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)sc2c1CCCCC2
InChIInChI=1S/C23H28N2O4S/c1-14-9-11-16(12-10-14)18(24-15(2)26)13-20(27)25-22-21(23(28)29-3)17-7-5-4-6-8-19(17)30-22/h9-12,18H,4-8,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWDDGSAGMDYQEHE-UHFFFAOYSA-N
XLogP4.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4513545
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833319
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649882
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
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
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
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-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55763108) is methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is WDDGSAGMDYQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-14-9-11-16(12-10-14)18(24-15(2)26)13-20(27)25-22-21(23(28)29-3)17-7-5-4-6-8-19(17)30-22/h9-12,18H,4-8,13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55763108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).