dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate

C11H13NO4S — CID 163298796

IUPACdimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate
SMILESCOC(=O)c1c(N)sc2c1CC(C(=O)OC)C2
InChIInChI=1S/C11H13NO4S/c1-15-10(13)5-3-6-7(4-5)17-9(12)8(6)11(14)16-2/h5H,3-4,12H2,1-2H3
InChIKeyLWWURFHNFQDBGU-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.00
Rot. Bonds2

About dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate

dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate (PubChem CID 163298796) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate
PubChem CID163298796
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namedimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate
SMILESCOC(=O)c1c(N)sc2c1CC(C(=O)OC)C2
InChIInChI=1S/C11H13NO4S/c1-15-10(13)5-3-6-7(4-5)17-9(12)8(6)11(14)16-2/h5H,3-4,12H2,1-2H3
InChIKeyLWWURFHNFQDBGU-UHFFFAOYSA-N
XLogP1.00
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
dimethyl 2-(2-methoxyethylsulfanyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate
CID 175947716
methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 8934592
methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146278857
methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167675496
5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 122504383
3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
CID 59373721
ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium
CID 164986355
tert-butyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70427663
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
CID 71777880
methyl 2-amino-6-pentyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098115
methyl 2-amino-6-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098114

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate (CID 163298796) is dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate is COC(=O)c1c(N)sc2c1CC(C(=O)OC)C2.
What is the InChIKey of dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate?
The InChIKey is LWWURFHNFQDBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-15-10(13)5-3-6-7(4-5)17-9(12)8(6)11(14)16-2/h5H,3-4,12H2,1-2H3.
What are the key properties of dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate?
dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate has a molecular weight of 255.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate is sourced from PubChem (CID 163298796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).