4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide

C18H13F2NOS2 — CID 55433378

IUPAC4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)c1cc2c(F)cccc2s1
InChIInChI=1S/C18H13F2NOS2/c19-10-4-5-15-12(8-10)14(6-7-23-15)21-18(22)17-9-11-13(20)2-1-3-16(11)24-17/h1-5,8-9,14H,6-7H2,(H,21,22)
InChIKeyJBSUOUXHAUMTJF-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.15
Rot. Bonds2

About 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 55433378) has the molecular formula C18H13F2NOS2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID55433378
Molecular FormulaC18H13F2NOS2
Molecular Weight361.44 g/mol
Exact Mass361.04
IUPAC Name4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)c1cc2c(F)cccc2s1
InChIInChI=1S/C18H13F2NOS2/c19-10-4-5-15-12(8-10)14(6-7-23-15)21-18(22)17-9-11-13(20)2-1-3-16(11)24-17/h1-5,8-9,14H,6-7H2,(H,21,22)
InChIKeyJBSUOUXHAUMTJF-UHFFFAOYSA-N
XLogP5.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide (CID 55433378) is 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide is O=C(NC1CCSc2ccc(F)cc21)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is JBSUOUXHAUMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NOS2/c19-10-4-5-15-12(8-10)14(6-7-23-15)21-18(22)17-9-11-13(20)2-1-3-16(11)24-17/h1-5,8-9,14H,6-7H2,(H,21,22).
What are the key properties of 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55433378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).