[4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol

C21H17ClN2OS — CID 58463428

IUPAC[4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCn1cc(-c2ccc(Cl)cc2)c(C(O)c2cccnc2)c1-c1cccs1
InChIInChI=1S/C21H17ClN2OS/c1-24-13-17(14-6-8-16(22)9-7-14)19(20(24)18-5-3-11-26-18)21(25)15-4-2-10-23-12-15/h2-13,21,25H,1H3
InChIKeyVFLIHYCLDSALPY-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.55
Rot. Bonds4

About [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol

[4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol (PubChem CID 58463428) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol
PubChem CID58463428
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC Name[4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCn1cc(-c2ccc(Cl)cc2)c(C(O)c2cccnc2)c1-c1cccs1
InChIInChI=1S/C21H17ClN2OS/c1-24-13-17(14-6-8-16(22)9-7-14)19(20(24)18-5-3-11-26-18)21(25)15-4-2-10-23-12-15/h2-13,21,25H,1H3
InChIKeyVFLIHYCLDSALPY-UHFFFAOYSA-N
XLogP5.55
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol?
The IUPAC name of [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol (CID 58463428) is [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol is Cn1cc(-c2ccc(Cl)cc2)c(C(O)c2cccnc2)c1-c1cccs1.
What is the InChIKey of [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol?
The InChIKey is VFLIHYCLDSALPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-24-13-17(14-6-8-16(22)9-7-14)19(20(24)18-5-3-11-26-18)21(25)15-4-2-10-23-12-15/h2-13,21,25H,1H3.
What are the key properties of [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol?
[4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol has a molecular weight of 380.90 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-methyl-2-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 58463428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).