[2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol

C21H16Cl2N2OS — CID 58463341

IUPAC[2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCn1cc(-c2ccc(Cl)s2)c(C(O)c2cccnc2)c1-c1ccccc1Cl
InChIInChI=1S/C21H16Cl2N2OS/c1-25-12-15(17-8-9-18(23)27-17)19(21(26)13-5-4-10-24-11-13)20(25)14-6-2-3-7-16(14)22/h2-12,21,26H,1H3
InChIKeyHTOJIVXIZQWWBC-UHFFFAOYSA-N
MW415.35 g/mol
LogP6.20
Rot. Bonds4

About [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol

[2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol (PubChem CID 58463341) has the molecular formula C21H16Cl2N2OS and a molecular weight of 415.35 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol
PubChem CID58463341
Molecular FormulaC21H16Cl2N2OS
Molecular Weight415.35 g/mol
Exact Mass414.04
IUPAC Name[2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCn1cc(-c2ccc(Cl)s2)c(C(O)c2cccnc2)c1-c1ccccc1Cl
InChIInChI=1S/C21H16Cl2N2OS/c1-25-12-15(17-8-9-18(23)27-17)19(21(26)13-5-4-10-24-11-13)20(25)14-6-2-3-7-16(14)22/h2-12,21,26H,1H3
InChIKeyHTOJIVXIZQWWBC-UHFFFAOYSA-N
XLogP6.20
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol?
The IUPAC name of [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol (CID 58463341) is [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol is Cn1cc(-c2ccc(Cl)s2)c(C(O)c2cccnc2)c1-c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol?
The InChIKey is HTOJIVXIZQWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2OS/c1-25-12-15(17-8-9-18(23)27-17)19(21(26)13-5-4-10-24-11-13)20(25)14-6-2-3-7-16(14)22/h2-12,21,26H,1H3.
What are the key properties of [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol?
[2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol has a molecular weight of 415.35 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-4-(5-chlorothiophen-2-yl)-1-methylpyrrol-3-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 58463341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).