6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine

C18H17ClF2N2OS — CID 45279187

IUPAC6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine
SMILESNc1cc(-c2ccc(Cl)o2)cc2sc(CN3CCCC(F)(F)C3)cc12
InChIInChI=1S/C18H17ClF2N2OS/c19-17-3-2-15(24-17)11-6-14(22)13-8-12(25-16(13)7-11)9-23-5-1-4-18(20,21)10-23/h2-3,6-8H,1,4-5,9-10,22H2
InChIKeySZHSMWMMPYLMEL-UHFFFAOYSA-N
MW382.86 g/mol
LogP5.63
Rot. Bonds3

About 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine

6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine (PubChem CID 45279187) has the molecular formula C18H17ClF2N2OS and a molecular weight of 382.86 g/mol. Its IUPAC name is 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine.

Molecular Properties

Compound Name6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine
PubChem CID45279187
Molecular FormulaC18H17ClF2N2OS
Molecular Weight382.86 g/mol
Exact Mass382.07
IUPAC Name6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine
SMILESNc1cc(-c2ccc(Cl)o2)cc2sc(CN3CCCC(F)(F)C3)cc12
InChIInChI=1S/C18H17ClF2N2OS/c19-17-3-2-15(24-17)11-6-14(22)13-8-12(25-16(13)7-11)9-23-5-1-4-18(20,21)10-23/h2-3,6-8H,1,4-5,9-10,22H2
InChIKeySZHSMWMMPYLMEL-UHFFFAOYSA-N
XLogP5.63
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.86
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine?
The IUPAC name of 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine (CID 45279187) is 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine.
What is the SMILES notation for 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine?
The canonical SMILES for 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine is Nc1cc(-c2ccc(Cl)o2)cc2sc(CN3CCCC(F)(F)C3)cc12.
What is the InChIKey of 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine?
The InChIKey is SZHSMWMMPYLMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2OS/c19-17-3-2-15(24-17)11-6-14(22)13-8-12(25-16(13)7-11)9-23-5-1-4-18(20,21)10-23/h2-3,6-8H,1,4-5,9-10,22H2.
What are the key properties of 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine?
6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine has a molecular weight of 382.86 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine is sourced from PubChem (CID 45279187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).