3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol

C19H14ClN3OS — CID 165368440

IUPAC3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol
SMILESOc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23)
InChIKeyMSGBLTMRTAWJCK-UHFFFAOYSA-N
MW367.86 g/mol
LogP5.33
Rot. Bonds4

About 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol

3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol (PubChem CID 165368440) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol
PubChem CID165368440
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol
SMILESOc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23)
InChIKeyMSGBLTMRTAWJCK-UHFFFAOYSA-N
XLogP5.33
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.86
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol?
The IUPAC name of 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol (CID 165368440) is 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol is Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1.
What is the InChIKey of 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol?
The InChIKey is MSGBLTMRTAWJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23).
What are the key properties of 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol?
3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol has a molecular weight of 367.86 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 165368440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).