ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate

C15H15NO4S — CID 788351

IUPACethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1N
InChIInChI=1S/C15H15NO4S/c1-2-18-15(17)13-9(8-21-14(13)16)12-7-19-10-5-3-4-6-11(10)20-12/h3-6,8,12H,2,7,16H2,1H3/t12-/m1/s1
InChIKeyLLDCQQMMXZBMKN-GFCCVEGCSA-N
MW305.36 g/mol
LogP3.02
Rot. Bonds3

About ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate

ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate (PubChem CID 788351) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate
PubChem CID788351
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Nameethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1N
InChIInChI=1S/C15H15NO4S/c1-2-18-15(17)13-9(8-21-14(13)16)12-7-19-10-5-3-4-6-11(10)20-12/h3-6,8,12H,2,7,16H2,1H3/t12-/m1/s1
InChIKeyLLDCQQMMXZBMKN-GFCCVEGCSA-N
XLogP3.02
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 40846895
ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate
CID 139391406
ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
CID 22331182
ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379720
ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate;hydrochloride
CID 163326154
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 1157252
ethyl 2-amino-4-(3,3-difluorocyclobutyl)thiophene-3-carboxylate
CID 139391371
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
ethyl 3-amino-5-(2,3-dihydro-1-benzofuran-3-ylamino)-1,2-thiazole-4-carboxylate
CID 103381303
ethyl 2-amino-4-cyclohept-3-en-1-ylthiophene-3-carboxylate
CID 174355593
ethyl 2-amino-4-(fluoromethyl)thiophene-3-carboxylate
CID 70892196
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate (CID 788351) is ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate is CCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1N.
What is the InChIKey of ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate?
The InChIKey is LLDCQQMMXZBMKN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-2-18-15(17)13-9(8-21-14(13)16)12-7-19-10-5-3-4-6-11(10)20-12/h3-6,8,12H,2,7,16H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate?
ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate is sourced from PubChem (CID 788351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).