methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate

C16H16FNO2S — CID 62841436

IUPACmethyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NC1CCCc2sccc21
InChIInChI=1S/C16H16FNO2S/c1-20-16(19)12-6-5-10(17)9-14(12)18-13-3-2-4-15-11(13)7-8-21-15/h5-9,13,18H,2-4H2,1H3
InChIKeyAYOFNTCKEMCEQQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.16
Rot. Bonds3

About methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate

methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate (PubChem CID 62841436) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
PubChem CID62841436
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Namemethyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NC1CCCc2sccc21
InChIInChI=1S/C16H16FNO2S/c1-20-16(19)12-6-5-10(17)9-14(12)18-13-3-2-4-15-11(13)7-8-21-15/h5-9,13,18H,2-4H2,1H3
InChIKeyAYOFNTCKEMCEQQ-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate?
The IUPAC name of methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate (CID 62841436) is methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate is COC(=O)c1ccc(F)cc1NC1CCCc2sccc21.
What is the InChIKey of methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate?
The InChIKey is AYOFNTCKEMCEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-20-16(19)12-6-5-10(17)9-14(12)18-13-3-2-4-15-11(13)7-8-21-15/h5-9,13,18H,2-4H2,1H3.
What are the key properties of methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate?
methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate has a molecular weight of 305.37 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate is sourced from PubChem (CID 62841436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).