ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate

C17H17NO2S — CID 54260157

IUPACethyl 2-aminocyclododeca[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1=CC=CC=CC=CC=CC=2
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14(13)21-16(15)18/h3-12H,2,18H2,1H3
InChIKeyRCXZMBYDALKWHP-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.31
Rot. Bonds2

About ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate

ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate (PubChem CID 54260157) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-aminocyclododeca[b]thiophene-3-carboxylate
PubChem CID54260157
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Nameethyl 2-aminocyclododeca[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1=CC=CC=CC=CC=CC=2
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14(13)21-16(15)18/h3-12H,2,18H2,1H3
InChIKeyRCXZMBYDALKWHP-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate (CID 54260157) is ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate is CCOC(=O)c1c(N)sc2c1=CC=CC=CC=CC=CC=2.
What is the InChIKey of ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate?
The InChIKey is RCXZMBYDALKWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-20-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14(13)21-16(15)18/h3-12H,2,18H2,1H3.
What are the key properties of ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate?
ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-aminocyclododeca[b]thiophene-3-carboxylate is sourced from PubChem (CID 54260157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).