(2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol

C10H12IN3OS — CID 125421599

IUPAC(2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1ncnc2sc(I)cc12
InChIInChI=1S/C10H12IN3OS/c1-2-6(4-15)14-9-7-3-8(11)16-10(7)13-5-12-9/h3,5-6,15H,2,4H2,1H3,(H,12,13,14)/t6-/m0/s1
InChIKeyRVXCWRKIFZOOAL-LURJTMIESA-N
MW349.20 g/mol
LogP2.48
Rot. Bonds4

About (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol

(2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol (PubChem CID 125421599) has the molecular formula C10H12IN3OS and a molecular weight of 349.20 g/mol. Its IUPAC name is (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
PubChem CID125421599
Molecular FormulaC10H12IN3OS
Molecular Weight349.20 g/mol
Exact Mass348.97
IUPAC Name(2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1ncnc2sc(I)cc12
InChIInChI=1S/C10H12IN3OS/c1-2-6(4-15)14-9-7-3-8(11)16-10(7)13-5-12-9/h3,5-6,15H,2,4H2,1H3,(H,12,13,14)/t6-/m0/s1
InChIKeyRVXCWRKIFZOOAL-LURJTMIESA-N
XLogP2.48
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol?
The IUPAC name of (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol (CID 125421599) is (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol?
The canonical SMILES for (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol is CC[C@@H](CO)Nc1ncnc2sc(I)cc12.
What is the InChIKey of (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol?
The InChIKey is RVXCWRKIFZOOAL-LURJTMIESA-N. The full InChI is InChI=1S/C10H12IN3OS/c1-2-6(4-15)14-9-7-3-8(11)16-10(7)13-5-12-9/h3,5-6,15H,2,4H2,1H3,(H,12,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol?
(2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol has a molecular weight of 349.20 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 125421599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).