ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H22N2O3S — CID 81084186

IUPACethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)CN)sc2c1CCC2
InChIInChI=1S/C15H22N2O3S/c1-3-20-15(19)13-10-5-4-6-11(10)21-14(13)17-12(18)7-9(2)8-16/h9H,3-8,16H2,1-2H3,(H,17,18)
InChIKeyZIIHHHOITUWUTK-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 81084186) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID81084186
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)CN)sc2c1CCC2
InChIInChI=1S/C15H22N2O3S/c1-3-20-15(19)13-10-5-4-6-11(10)21-14(13)17-12(18)7-9(2)8-16/h9H,3-8,16H2,1-2H3,(H,17,18)
InChIKeyZIIHHHOITUWUTK-UHFFFAOYSA-N
XLogP2.34
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dimethylazanium
CID 7047611
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-(butan-2-ylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792197
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81086577
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dipropylazanium
CID 7124916
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 81084186) is ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC(C)CN)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZIIHHHOITUWUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-20-15(19)13-10-5-4-6-11(10)21-14(13)17-12(18)7-9(2)8-16/h9H,3-8,16H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 81084186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).