4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide

C22H20N4O3S — CID 127026082

IUPAC4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1
InChIInChI=1S/C22H20N4O3S/c1-29-18-9-14(20(23)28)7-8-15(18)19-10-16-21(24-12-25-22(16)30-19)26-17(11-27)13-5-3-2-4-6-13/h2-10,12,17,27H,11H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m1/s1
InChIKeyDWBMTUNNALZVLR-QGZVFWFLSA-N
MW420.49 g/mol
LogP3.61
Rot. Bonds7

About 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide

4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide (PubChem CID 127026082) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide
PubChem CID127026082
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1
InChIInChI=1S/C22H20N4O3S/c1-29-18-9-14(20(23)28)7-8-15(18)19-10-16-21(24-12-25-22(16)30-19)26-17(11-27)13-5-3-2-4-6-13/h2-10,12,17,27H,11H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m1/s1
InChIKeyDWBMTUNNALZVLR-QGZVFWFLSA-N
XLogP3.61
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The IUPAC name of 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide (CID 127026082) is 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The canonical SMILES for 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1.
What is the InChIKey of 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The InChIKey is DWBMTUNNALZVLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-18-9-14(20(23)28)7-8-15(18)19-10-16-21(24-12-25-22(16)30-19)26-17(11-27)13-5-3-2-4-6-13/h2-10,12,17,27H,11H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m1/s1.
What are the key properties of 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide has a molecular weight of 420.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide is sourced from PubChem (CID 127026082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).