2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol

C25H22ClNO2S — CID 10277011

IUPAC2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C25H22ClNO2S/c1-25(2,28)19-12-18(14-27-15-19)24-21(10-11-30-24)22-13-20(26)8-9-23(22)29-16-17-6-4-3-5-7-17/h3-15,28H,16H2,1-2H3
InChIKeyKHEXWDXNUZWZDE-UHFFFAOYSA-N
MW435.98 g/mol
LogP6.94
Rot. Bonds6

About 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol

2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol (PubChem CID 10277011) has the molecular formula C25H22ClNO2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol
PubChem CID10277011
Molecular FormulaC25H22ClNO2S
Molecular Weight435.98 g/mol
Exact Mass435.11
IUPAC Name2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C25H22ClNO2S/c1-25(2,28)19-12-18(14-27-15-19)24-21(10-11-30-24)22-13-20(26)8-9-23(22)29-16-17-6-4-3-5-7-17/h3-15,28H,16H2,1-2H3
InChIKeyKHEXWDXNUZWZDE-UHFFFAOYSA-N
XLogP6.94
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol (CID 10277011) is 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol is CC(C)(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is KHEXWDXNUZWZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO2S/c1-25(2,28)19-12-18(14-27-15-19)24-21(10-11-30-24)22-13-20(26)8-9-23(22)29-16-17-6-4-3-5-7-17/h3-15,28H,16H2,1-2H3.
What are the key properties of 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol?
2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 435.98 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 10277011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).