5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol

C14H11ClN2O2S2 — CID 146509609

IUPAC5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
SMILESCc1ccc(S(=O)(=O)n2cc(S)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C14H11ClN2O2S2/c1-9-2-4-11(5-3-9)21(18,19)17-8-13(20)12-6-10(15)7-16-14(12)17/h2-8,20H,1H3
InChIKeyGUBMZYWEJBSHKP-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.52
Rot. Bonds2

About 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol

5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol (PubChem CID 146509609) has the molecular formula C14H11ClN2O2S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol.

Molecular Properties

Compound Name5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
PubChem CID146509609
Molecular FormulaC14H11ClN2O2S2
Molecular Weight338.84 g/mol
Exact Mass338.00
IUPAC Name5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
SMILESCc1ccc(S(=O)(=O)n2cc(S)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C14H11ClN2O2S2/c1-9-2-4-11(5-3-9)21(18,19)17-8-13(20)12-6-10(15)7-16-14(12)17/h2-8,20H,1H3
InChIKeyGUBMZYWEJBSHKP-UHFFFAOYSA-N
XLogP3.52
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylpyrimidin-4-amine
CID 138646621
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one
CID 158020574
4-chloro-3-iodo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 118190050
3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 118967691
5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 135332485
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 89495495
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol?
The IUPAC name of 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol (CID 146509609) is 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol.
What is the SMILES notation for 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol?
The canonical SMILES for 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol is Cc1ccc(S(=O)(=O)n2cc(S)c3cc(Cl)cnc32)cc1.
What is the InChIKey of 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol?
The InChIKey is GUBMZYWEJBSHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S2/c1-9-2-4-11(5-3-9)21(18,19)17-8-13(20)12-6-10(15)7-16-14(12)17/h2-8,20H,1H3.
What are the key properties of 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol?
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol has a molecular weight of 338.84 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol is sourced from PubChem (CID 146509609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).