2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one

C19H14ClN3O2S — CID 163410274

IUPAC2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one
SMILESO=C1Sc2nc(Cl)nc(NCc3ccc(O)cc3)c2C1c1ccccc1
InChIInChI=1S/C19H14ClN3O2S/c20-19-22-16(21-10-11-6-8-13(24)9-7-11)15-14(12-4-2-1-3-5-12)18(25)26-17(15)23-19/h1-9,14,24H,10H2,(H,21,22,23)
InChIKeyVGZSTEKUVRBHLT-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.21
Rot. Bonds4

About 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one

2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one (PubChem CID 163410274) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one
PubChem CID163410274
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one
SMILESO=C1Sc2nc(Cl)nc(NCc3ccc(O)cc3)c2C1c1ccccc1
InChIInChI=1S/C19H14ClN3O2S/c20-19-22-16(21-10-11-6-8-13(24)9-7-11)15-14(12-4-2-1-3-5-12)18(25)26-17(15)23-19/h1-9,14,24H,10H2,(H,21,22,23)
InChIKeyVGZSTEKUVRBHLT-UHFFFAOYSA-N
XLogP4.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one (CID 163410274) is 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one is O=C1Sc2nc(Cl)nc(NCc3ccc(O)cc3)c2C1c1ccccc1.
What is the InChIKey of 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one?
The InChIKey is VGZSTEKUVRBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c20-19-22-16(21-10-11-6-8-13(24)9-7-11)15-14(12-4-2-1-3-5-12)18(25)26-17(15)23-19/h1-9,14,24H,10H2,(H,21,22,23).
What are the key properties of 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one?
2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one has a molecular weight of 383.86 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5H-thieno[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 163410274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).