N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C24H22N4O2S — CID 155519522

IUPACN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(C)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C24H22N4O2S/c1-3-20(30)27-18-11-7-10-17(12-18)21-15(2)31-24-22(21)23(25-14-26-24)28-19(13-29)16-8-5-4-6-9-16/h3-12,14,19,29H,1,13H2,2H3,(H,27,30)(H,25,26,28)/t19-/m1/s1
InChIKeyHOBHTUUIQQNJOF-LJQANCHMSA-N
MW430.53 g/mol
LogP4.94
Rot. Bonds7

About N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 155519522) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID155519522
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(C)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C24H22N4O2S/c1-3-20(30)27-18-11-7-10-17(12-18)21-15(2)31-24-22(21)23(25-14-26-24)28-19(13-29)16-8-5-4-6-9-16/h3-12,14,19,29H,1,13H2,2H3,(H,27,30)(H,25,26,28)/t19-/m1/s1
InChIKeyHOBHTUUIQQNJOF-LJQANCHMSA-N
XLogP4.94
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.94
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]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 155519522) is N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[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]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(C)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.
What is the InChIKey of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is HOBHTUUIQQNJOF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-3-20(30)27-18-11-7-10-17(12-18)21-15(2)31-24-22(21)23(25-14-26-24)28-19(13-29)16-8-5-4-6-9-16/h3-12,14,19,29H,1,13H2,2H3,(H,27,30)(H,25,26,28)/t19-/m1/s1.
What are the key properties of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 4.94, 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]-6-methylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155519522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).