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

C22H19N3O2S — CID 127025792

IUPAC2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
SMILESCOc1c(C=O)cccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIInChI=1S/C22H19N3O2S/c1-14(15-7-4-3-5-8-15)25-21-18-11-19(28-22(18)24-13-23-21)17-10-6-9-16(12-26)20(17)27-2/h3-14H,1-2H3,(H,23,24,25)/t14-/m1/s1
InChIKeyLXNKSHBXVPQHPU-CQSZACIVSA-N
MW389.48 g/mol
LogP5.35
Rot. Bonds6

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

2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde (PubChem CID 127025792) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde.

Molecular Properties

Compound Name2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
PubChem CID127025792
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
SMILESCOc1c(C=O)cccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIInChI=1S/C22H19N3O2S/c1-14(15-7-4-3-5-8-15)25-21-18-11-19(28-22(18)24-13-23-21)17-10-6-9-16(12-26)20(17)27-2/h3-14H,1-2H3,(H,23,24,25)/t14-/m1/s1
InChIKeyLXNKSHBXVPQHPU-CQSZACIVSA-N
XLogP5.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde?
The IUPAC name of 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde (CID 127025792) is 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde.
What is the SMILES notation for 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde?
The canonical SMILES for 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde is COc1c(C=O)cccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1.
What is the InChIKey of 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde?
The InChIKey is LXNKSHBXVPQHPU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14(15-7-4-3-5-8-15)25-21-18-11-19(28-22(18)24-13-23-21)17-10-6-9-16(12-26)20(17)27-2/h3-14H,1-2H3,(H,23,24,25)/t14-/m1/s1.
What are the key properties of 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde?
2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde has a molecular weight of 389.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde is sourced from PubChem (CID 127025792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).