N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C23H20N4O2S — CID 59322489

IUPACN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C23H20N4O2S/c1-2-20(29)26-17-10-6-9-16(11-17)18-13-30-23-21(18)22(24-14-25-23)27-19(12-28)15-7-4-3-5-8-15/h2-11,13-14,19,28H,1,12H2,(H,26,29)(H,24,25,27)/t19-/m1/s1
InChIKeyRKGMGDXGZDVJJE-LJQANCHMSA-N
MW416.51 g/mol
LogP4.63
Rot. Bonds7

About N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 59322489) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID59322489
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C23H20N4O2S/c1-2-20(29)26-17-10-6-9-16(11-17)18-13-30-23-21(18)22(24-14-25-23)27-19(12-28)15-7-4-3-5-8-15/h2-11,13-14,19,28H,1,12H2,(H,26,29)(H,24,25,27)/t19-/m1/s1
InChIKeyRKGMGDXGZDVJJE-LJQANCHMSA-N
XLogP4.63
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 59322489) is N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.
What is the InChIKey of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is RKGMGDXGZDVJJE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-2-20(29)26-17-10-6-9-16(11-17)18-13-30-23-21(18)22(24-14-25-23)27-19(12-28)15-7-4-3-5-8-15/h2-11,13-14,19,28H,1,12H2,(H,26,29)(H,24,25,27)/t19-/m1/s1.
What are the key properties of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 416.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 59322489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).