ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H19FN2O2S2 — CID 43968572

IUPACethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CCCCC2
InChIInChI=1S/C19H19FN2O2S2/c1-2-24-18(23)16-12-6-4-3-5-7-14(12)25-17(16)22-19-21-13-9-8-11(20)10-15(13)26-19/h8-10H,2-7H2,1H3,(H,21,22)
InChIKeyCKKSHHWYLTVJOK-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.69
Rot. Bonds4

About ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 43968572) has the molecular formula C19H19FN2O2S2 and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID43968572
Molecular FormulaC19H19FN2O2S2
Molecular Weight390.51 g/mol
Exact Mass390.09
IUPAC Nameethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CCCCC2
InChIInChI=1S/C19H19FN2O2S2/c1-2-24-18(23)16-12-6-4-3-5-7-14(12)25-17(16)22-19-21-13-9-8-11(20)10-15(13)26-19/h8-10H,2-7H2,1H3,(H,21,22)
InChIKeyCKKSHHWYLTVJOK-UHFFFAOYSA-N
XLogP5.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43968613
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate
CID 43968623
methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43968585
ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3956012
ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4732263
methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43968602
ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687415
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92647299
ethyl 2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2357659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 43968572) is ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is CKKSHHWYLTVJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S2/c1-2-24-18(23)16-12-6-4-3-5-7-14(12)25-17(16)22-19-21-13-9-8-11(20)10-15(13)26-19/h8-10H,2-7H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 43968572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).