(3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol

C26H17Cl3N2OS — CID 74220545

IUPAC(3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(Cc3cccs3)c(Cl)c2c1
InChIInChI=1S/C26H17Cl3N2OS/c27-19-6-1-4-16(12-19)26(32,18-5-2-10-30-15-18)17-8-9-23-21(13-17)24(28)22(25(29)31-23)14-20-7-3-11-33-20/h1-13,15,32H,14H2
InChIKeyIYKQSHIBZGMMBS-UHFFFAOYSA-N
MW511.86 g/mol
LogP7.53
Rot. Bonds5

About (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol

(3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol (PubChem CID 74220545) has the molecular formula C26H17Cl3N2OS and a molecular weight of 511.86 g/mol. Its IUPAC name is (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol
PubChem CID74220545
Molecular FormulaC26H17Cl3N2OS
Molecular Weight511.86 g/mol
Exact Mass510.01
IUPAC Name(3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(Cc3cccs3)c(Cl)c2c1
InChIInChI=1S/C26H17Cl3N2OS/c27-19-6-1-4-16(12-19)26(32,18-5-2-10-30-15-18)17-8-9-23-21(13-17)24(28)22(25(29)31-23)14-20-7-3-11-33-20/h1-13,15,32H,14H2
InChIKeyIYKQSHIBZGMMBS-UHFFFAOYSA-N
XLogP7.53
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol?
The IUPAC name of (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol (CID 74220545) is (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol?
The canonical SMILES for (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol is OC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(Cc3cccs3)c(Cl)c2c1.
What is the InChIKey of (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol?
The InChIKey is IYKQSHIBZGMMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl3N2OS/c27-19-6-1-4-16(12-19)26(32,18-5-2-10-30-15-18)17-8-9-23-21(13-17)24(28)22(25(29)31-23)14-20-7-3-11-33-20/h1-13,15,32H,14H2.
What are the key properties of (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol?
(3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol has a molecular weight of 511.86 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 74220545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).