4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine

C19H17FN4S2 — CID 147654580

IUPAC4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
SMILESCC1NCCC1c1cc2c(Nc3ccc4scnc4c3F)ccnc2s1
InChIInChI=1S/C19H17FN4S2/c1-10-11(4-6-21-10)16-8-12-13(5-7-22-19(12)26-16)24-14-2-3-15-18(17(14)20)23-9-25-15/h2-3,5,7-11,21H,4,6H2,1H3,(H,22,24)
InChIKeyGKDSKGIHOCAQHJ-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.25
Rot. Bonds3

About 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine

4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 147654580) has the molecular formula C19H17FN4S2 and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID147654580
Molecular FormulaC19H17FN4S2
Molecular Weight384.51 g/mol
Exact Mass384.09
IUPAC Name4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
SMILESCC1NCCC1c1cc2c(Nc3ccc4scnc4c3F)ccnc2s1
InChIInChI=1S/C19H17FN4S2/c1-10-11(4-6-21-10)16-8-12-13(5-7-22-19(12)26-16)24-14-2-3-15-18(17(14)20)23-9-25-15/h2-3,5,7-11,21H,4,6H2,1H3,(H,22,24)
InChIKeyGKDSKGIHOCAQHJ-UHFFFAOYSA-N
XLogP5.25
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (CID 147654580) is 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is CC1NCCC1c1cc2c(Nc3ccc4scnc4c3F)ccnc2s1.
What is the InChIKey of 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is GKDSKGIHOCAQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4S2/c1-10-11(4-6-21-10)16-8-12-13(5-7-22-19(12)26-16)24-14-2-3-15-18(17(14)20)23-9-25-15/h2-3,5,7-11,21H,4,6H2,1H3,(H,22,24).
What are the key properties of 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 384.51 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 147654580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).