3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine

C16H11ClN2S — CID 24878054

IUPAC3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c(-c2c[nH]c3ncccc23)sc2ccc(Cl)cc12
InChIInChI=1S/C16H11ClN2S/c1-9-12-7-10(17)4-5-14(12)20-15(9)13-8-19-16-11(13)3-2-6-18-16/h2-8H,1H3,(H,18,19)
InChIKeyMDSBDNVNZGUQEI-UHFFFAOYSA-N
MW298.80 g/mol
LogP5.41
Rot. Bonds1

About 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine

3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24878054) has the molecular formula C16H11ClN2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID24878054
Molecular FormulaC16H11ClN2S
Molecular Weight298.80 g/mol
Exact Mass298.03
IUPAC Name3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c(-c2c[nH]c3ncccc23)sc2ccc(Cl)cc12
InChIInChI=1S/C16H11ClN2S/c1-9-12-7-10(17)4-5-14(12)20-15(9)13-8-19-16-11(13)3-2-6-18-16/h2-8H,1H3,(H,18,19)
InChIKeyMDSBDNVNZGUQEI-UHFFFAOYSA-N
XLogP5.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.80
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 24878054) is 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1c(-c2c[nH]c3ncccc23)sc2ccc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MDSBDNVNZGUQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2S/c1-9-12-7-10(17)4-5-14(12)20-15(9)13-8-19-16-11(13)3-2-6-18-16/h2-8H,1H3,(H,18,19).
What are the key properties of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 298.80 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24878054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).