ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate

C15H17NO2S — CID 71669693

IUPACethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2cc3c(cc12)CCCC3
InChIInChI=1S/C15H17NO2S/c1-2-18-15(17)13-11-7-9-5-3-4-6-10(9)8-12(11)19-14(13)16/h7-8H,2-6,16H2,1H3
InChIKeyKFBZNQQEWOSAND-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.54
Rot. Bonds2

About ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate

ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate (PubChem CID 71669693) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate
PubChem CID71669693
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Nameethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2cc3c(cc12)CCCC3
InChIInChI=1S/C15H17NO2S/c1-2-18-15(17)13-11-7-9-5-3-4-6-10(9)8-12(11)19-14(13)16/h7-8H,2-6,16H2,1H3
InChIKeyKFBZNQQEWOSAND-UHFFFAOYSA-N
XLogP3.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
CID 102151340
ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate
CID 71012517
methyl 2-amino-5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 39079184
ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate
CID 59854683
ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate
CID 44514941
ethyl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22331779
ethyl 4-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59494122
ethyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23997887
ethyl 6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4591239
ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
CID 122705237
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate?
The IUPAC name of ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate (CID 71669693) is ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate is CCOC(=O)c1c(N)sc2cc3c(cc12)CCCC3.
What is the InChIKey of ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate?
The InChIKey is KFBZNQQEWOSAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-2-18-15(17)13-11-7-9-5-3-4-6-10(9)8-12(11)19-14(13)16/h7-8H,2-6,16H2,1H3.
What are the key properties of ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate?
ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate is sourced from PubChem (CID 71669693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).