2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde

C23H20N4O2S — CID 89440737

IUPAC2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCCC1c1cccc(-c2cc3ncnc(Nc4cccc(O)c4)c3s2)c1
InChIInChI=1S/C23H20N4O2S/c28-14-27-9-3-8-20(27)15-4-1-5-16(10-15)21-12-19-22(30-21)23(25-13-24-19)26-17-6-2-7-18(29)11-17/h1-2,4-7,10-14,20,29H,3,8-9H2,(H,24,25,26)
InChIKeyFZVUPMMYOJSGKE-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.10
Rot. Bonds5

About 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde

2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 89440737) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde
PubChem CID89440737
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCCC1c1cccc(-c2cc3ncnc(Nc4cccc(O)c4)c3s2)c1
InChIInChI=1S/C23H20N4O2S/c28-14-27-9-3-8-20(27)15-4-1-5-16(10-15)21-12-19-22(30-21)23(25-13-24-19)26-17-6-2-7-18(29)11-17/h1-2,4-7,10-14,20,29H,3,8-9H2,(H,24,25,26)
InChIKeyFZVUPMMYOJSGKE-UHFFFAOYSA-N
XLogP5.10
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
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-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde (CID 89440737) is 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde is O=CN1CCCC1c1cccc(-c2cc3ncnc(Nc4cccc(O)c4)c3s2)c1.
What is the InChIKey of 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is FZVUPMMYOJSGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-14-27-9-3-8-20(27)15-4-1-5-16(10-15)21-12-19-22(30-21)23(25-13-24-19)26-17-6-2-7-18(29)11-17/h1-2,4-7,10-14,20,29H,3,8-9H2,(H,24,25,26).
What are the key properties of 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde?
2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 416.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 89440737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).