3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide

C22H20N4O2S — CID 127025791

IUPAC3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESCOc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIInChI=1S/C22H20N4O2S/c1-13(14-6-4-3-5-7-14)26-21-17-11-19(29-22(17)25-12-24-21)16-9-8-15(20(23)27)10-18(16)28-2/h3-13H,1-2H3,(H2,23,27)(H,24,25,26)/t13-/m1/s1
InChIKeyITWPODZEFMSAEW-CYBMUJFWSA-N
MW404.50 g/mol
LogP4.64
Rot. Bonds6

About 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide

3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 127025791) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID127025791
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESCOc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIInChI=1S/C22H20N4O2S/c1-13(14-6-4-3-5-7-14)26-21-17-11-19(29-22(17)25-12-24-21)16-9-8-15(20(23)27)10-18(16)28-2/h3-13H,1-2H3,(H2,23,27)(H,24,25,26)/t13-/m1/s1
InChIKeyITWPODZEFMSAEW-CYBMUJFWSA-N
XLogP4.64
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (CID 127025791) is 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is COc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1.
What is the InChIKey of 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is ITWPODZEFMSAEW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13(14-6-4-3-5-7-14)26-21-17-11-19(29-22(17)25-12-24-21)16-9-8-15(20(23)27)10-18(16)28-2/h3-13H,1-2H3,(H2,23,27)(H,24,25,26)/t13-/m1/s1.
What are the key properties of 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 127025791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).