5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine

C26H23F2N7OS — CID 46199938

IUPAC5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine
SMILESNc1ncc(-c2csc3ccccc23)cc1-c1nnnn1-c1ccc(OCCN2CCCC2)c(F)c1F
InChIInChI=1S/C26H23F2N7OS/c27-23-20(7-8-21(24(23)28)36-12-11-34-9-3-4-10-34)35-26(31-32-33-35)18-13-16(14-30-25(18)29)19-15-37-22-6-2-1-5-17(19)22/h1-2,5-8,13-15H,3-4,9-12H2,(H2,29,30)
InChIKeyJDSKJLDQRUUSHB-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.94
Rot. Bonds7

About 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine

5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine (PubChem CID 46199938) has the molecular formula C26H23F2N7OS and a molecular weight of 519.58 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine
PubChem CID46199938
Molecular FormulaC26H23F2N7OS
Molecular Weight519.58 g/mol
Exact Mass519.17
IUPAC Name5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine
SMILESNc1ncc(-c2csc3ccccc23)cc1-c1nnnn1-c1ccc(OCCN2CCCC2)c(F)c1F
InChIInChI=1S/C26H23F2N7OS/c27-23-20(7-8-21(24(23)28)36-12-11-34-9-3-4-10-34)35-26(31-32-33-35)18-13-16(14-30-25(18)29)19-15-37-22-6-2-1-5-17(19)22/h1-2,5-8,13-15H,3-4,9-12H2,(H2,29,30)
InChIKeyJDSKJLDQRUUSHB-UHFFFAOYSA-N
XLogP4.94
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine?
The IUPAC name of 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine (CID 46199938) is 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine?
The canonical SMILES for 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine is Nc1ncc(-c2csc3ccccc23)cc1-c1nnnn1-c1ccc(OCCN2CCCC2)c(F)c1F.
What is the InChIKey of 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine?
The InChIKey is JDSKJLDQRUUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7OS/c27-23-20(7-8-21(24(23)28)36-12-11-34-9-3-4-10-34)35-26(31-32-33-35)18-13-16(14-30-25(18)29)19-15-37-22-6-2-1-5-17(19)22/h1-2,5-8,13-15H,3-4,9-12H2,(H2,29,30).
What are the key properties of 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine?
5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine has a molecular weight of 519.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-yl)-3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 46199938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).