1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol

C22H18ClN3OS — CID 59468543

IUPAC1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(Cl)cc4)s3)n2)c1
InChIInChI=1S/C22H18ClN3OS/c1-14(27)16-3-2-4-18(13-16)25-22-24-12-11-19(26-22)21-10-9-20(28-21)15-5-7-17(23)8-6-15/h2-14,27H,1H3,(H,24,25,26)
InChIKeyISCNZCSLNUNKAE-UHFFFAOYSA-N
MW407.93 g/mol
LogP6.32
Rot. Bonds5

About 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol

1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol (PubChem CID 59468543) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
PubChem CID59468543
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(Cl)cc4)s3)n2)c1
InChIInChI=1S/C22H18ClN3OS/c1-14(27)16-3-2-4-18(13-16)25-22-24-12-11-19(26-22)21-10-9-20(28-21)15-5-7-17(23)8-6-15/h2-14,27H,1H3,(H,24,25,26)
InChIKeyISCNZCSLNUNKAE-UHFFFAOYSA-N
XLogP6.32
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The IUPAC name of 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol (CID 59468543) is 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol is CC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(Cl)cc4)s3)n2)c1.
What is the InChIKey of 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The InChIKey is ISCNZCSLNUNKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-14(27)16-3-2-4-18(13-16)25-22-24-12-11-19(26-22)21-10-9-20(28-21)15-5-7-17(23)8-6-15/h2-14,27H,1H3,(H,24,25,26).
What are the key properties of 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol has a molecular weight of 407.93 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-(4-chlorophenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 59468543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).