methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H17FN2O2S2 — CID 43968585

About methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 43968585) has the molecular formula C18H17FN2O2S2 and a molecular weight of 376.48 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 43968585
• Molecular Formula: C18H17FN2O2S2
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.07
• IUPAC Name: methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CCC(C)C2
• InChI: InChI=1S/C18H17FN2O2S2/c1-9-3-5-11-13(7-9)24-16(15(11)17(22)23-2)21-18-20-12-6-4-10(19)8-14(12)25-18/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,21)
• InChIKey: UFLQURCFJPLJMM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 43968585) is methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CCC(C)C2.

What is the InChIKey of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UFLQURCFJPLJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S2/c1-9-3-5-11-13(7-9)24-16(15(11)17(22)23-2)21-18-20-12-6-4-10(19)8-14(12)25-18/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,21).

What are the key properties of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 43968585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).