(3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol

C15H16BrClN4OS2 — CID 155059885

IUPAC(3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol
SMILESN[C@@H](CCO)Cc1sc2c(NCc3nccs3)cc(Cl)nc2c1Br
InChIInChI=1S/C15H16BrClN4OS2/c16-13-10(5-8(18)1-3-22)24-15-9(6-11(17)21-14(13)15)20-7-12-19-2-4-23-12/h2,4,6,8,22H,1,3,5,7,18H2,(H,20,21)/t8-/m0/s1
InChIKeyABAPVIVYQRCYMX-QMMMGPOBSA-N
MW447.81 g/mol
LogP4.03
Rot. Bonds7

About (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol

(3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol (PubChem CID 155059885) has the molecular formula C15H16BrClN4OS2 and a molecular weight of 447.81 g/mol. Its IUPAC name is (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol
PubChem CID155059885
Molecular FormulaC15H16BrClN4OS2
Molecular Weight447.81 g/mol
Exact Mass445.96
IUPAC Name(3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol
SMILESN[C@@H](CCO)Cc1sc2c(NCc3nccs3)cc(Cl)nc2c1Br
InChIInChI=1S/C15H16BrClN4OS2/c16-13-10(5-8(18)1-3-22)24-15-9(6-11(17)21-14(13)15)20-7-12-19-2-4-23-12/h2,4,6,8,22H,1,3,5,7,18H2,(H,20,21)/t8-/m0/s1
InChIKeyABAPVIVYQRCYMX-QMMMGPOBSA-N
XLogP4.03
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol?
The IUPAC name of (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol (CID 155059885) is (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol.
What is the SMILES notation for (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol?
The canonical SMILES for (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol is N[C@@H](CCO)Cc1sc2c(NCc3nccs3)cc(Cl)nc2c1Br.
What is the InChIKey of (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol?
The InChIKey is ABAPVIVYQRCYMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16BrClN4OS2/c16-13-10(5-8(18)1-3-22)24-15-9(6-11(17)21-14(13)15)20-7-12-19-2-4-23-12/h2,4,6,8,22H,1,3,5,7,18H2,(H,20,21)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol?
(3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol has a molecular weight of 447.81 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-1-ol is sourced from PubChem (CID 155059885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).