ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C21H21N3O3S — CID 71904405

IUPACethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C21H21N3O3S/c1-3-27-21(26)18-12(2)22-14-8-4-5-9-15(14)23-19(18)24-20(25)17-11-13-7-6-10-16(13)28-17/h4-5,8-9,11,22H,3,6-7,10H2,1-2H3,(H,23,24,25)
InChIKeyRDRULCCRBUIWRD-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.96
Rot. Bonds3

About ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 71904405) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID71904405
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C21H21N3O3S/c1-3-27-21(26)18-12(2)22-14-8-4-5-9-15(14)23-19(18)24-20(25)17-11-13-7-6-10-16(13)28-17/h4-5,8-9,11,22H,3,6-7,10H2,1-2H3,(H,23,24,25)
InChIKeyRDRULCCRBUIWRD-UHFFFAOYSA-N
XLogP3.96
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55427242
ethyl 5-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
CID 19615726
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238966
ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2348572
N-[2-(2-aminoethylcarbamoyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120603902
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 51111232
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
CID 4851410
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 71904405) is ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is RDRULCCRBUIWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-27-21(26)18-12(2)22-14-8-4-5-9-15(14)23-19(18)24-20(25)17-11-13-7-6-10-16(13)28-17/h4-5,8-9,11,22H,3,6-7,10H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 71904405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).