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

C19H13Cl2N3OS — CID 166419807

IUPAC4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4Cl)c23)cc1
InChIInChI=1S/C19H13Cl2N3OS/c20-15-4-2-1-3-13(15)14-10-26-18-16(14)17(23-19(21)24-18)22-9-11-5-7-12(25)8-6-11/h1-8,10,25H,9H2,(H,22,23,24)
InChIKeyFIVUWNLPJKZWSS-UHFFFAOYSA-N
MW402.31 g/mol
LogP5.98
Rot. Bonds4

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

4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol (PubChem CID 166419807) has the molecular formula C19H13Cl2N3OS and a molecular weight of 402.31 g/mol. Its IUPAC name is 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
PubChem CID166419807
Molecular FormulaC19H13Cl2N3OS
Molecular Weight402.31 g/mol
Exact Mass401.02
IUPAC Name4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4Cl)c23)cc1
InChIInChI=1S/C19H13Cl2N3OS/c20-15-4-2-1-3-13(15)14-10-26-18-16(14)17(23-19(21)24-18)22-9-11-5-7-12(25)8-6-11/h1-8,10,25H,9H2,(H,22,23,24)
InChIKeyFIVUWNLPJKZWSS-UHFFFAOYSA-N
XLogP5.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol (CID 166419807) is 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol is Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4Cl)c23)cc1.
What is the InChIKey of 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The InChIKey is FIVUWNLPJKZWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS/c20-15-4-2-1-3-13(15)14-10-26-18-16(14)17(23-19(21)24-18)22-9-11-5-7-12(25)8-6-11/h1-8,10,25H,9H2,(H,22,23,24).
What are the key properties of 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol has a molecular weight of 402.31 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 166419807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).