3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile

C35H20ClN7O2S2 — CID 158346473

About 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile

3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile (PubChem CID 158346473) has the molecular formula C35H20ClN7O2S2 and a molecular weight of 670.18 g/mol. Its IUPAC name is 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile
• PubChem CID: 158346473
• Molecular Formula: C35H20ClN7O2S2
• Molecular Weight: 670.18 g/mol
• Exact Mass: 669.08
• IUPAC Name: 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile
• SMILES: N#Cc1cc(-c2nc(-c3cccc(O)c3)nc3ccsc23)ccn1.Oc1cccc(-c2nc(-c3ccnc(Cl)c3)c3sccc3n2)c1
• InChI: InChI=1S/C18H10N4OS.C17H10ClN3OS/c19-10-13-8-11(4-6-20-13)16-17-15(5-7-24-17)21-18(22-16)12-2-1-3-14(23)9-12;18-14-9-10(4-6-19-14)15-16-13(5-7-23-16)20-17(21-15)11-2-1-3-12(22)8-11/h1-9,23H;1-9,22H
• InChIKey: GRUGLFUMJPDOQE-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 141.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.18
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile (CID 158346473) is 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile?

The canonical SMILES for 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile is N#Cc1cc(-c2nc(-c3cccc(O)c3)nc3ccsc23)ccn1.Oc1cccc(-c2nc(-c3ccnc(Cl)c3)c3sccc3n2)c1.

What is the InChIKey of 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile?

The InChIKey is GRUGLFUMJPDOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4OS.C17H10ClN3OS/c19-10-13-8-11(4-6-20-13)16-17-15(5-7-24-17)21-18(22-16)12-2-1-3-14(23)9-12;18-14-9-10(4-6-19-14)15-16-13(5-7-23-16)20-17(21-15)11-2-1-3-12(22)8-11/h1-9,23H;1-9,22H.

What are the key properties of 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile?

3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 670.18 g/mol, XLogP of 8.78, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol;4-[2-(3-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 158346473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).