ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H21NO4S — CID 65142616

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)OC(C)(C)C)sc2c1CCC2
InChIInChI=1S/C15H21NO4S/c1-5-19-13(17)11-9-7-6-8-10(9)21-12(11)16-14(18)20-15(2,3)4/h5-8H2,1-4H3,(H,16,18)
InChIKeyTVCPLNMLHWMYTL-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.76
Rot. Bonds3

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 65142616) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID65142616
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)OC(C)(C)C)sc2c1CCC2
InChIInChI=1S/C15H21NO4S/c1-5-19-13(17)11-9-7-6-8-10(9)21-12(11)16-14(18)20-15(2,3)4/h5-8H2,1-4H3,(H,16,18)
InChIKeyTVCPLNMLHWMYTL-UHFFFAOYSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dimethylazanium
CID 7047611
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
CID 163325879
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 65142616) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)OC(C)(C)C)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is TVCPLNMLHWMYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-19-13(17)11-9-7-6-8-10(9)21-12(11)16-14(18)20-15(2,3)4/h5-8H2,1-4H3,(H,16,18).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 65142616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).