5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol

C14H12ClN3OS — CID 176925777

IUPAC5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol
SMILESCCOc1cnc(-c2cc3[nH]c(S)cc3cc2Cl)cn1
InChIInChI=1S/C14H12ClN3OS/c1-2-19-13-7-16-12(6-17-13)9-5-11-8(3-10(9)15)4-14(20)18-11/h3-7,18,20H,2H2,1H3
InChIKeySUSXHOOCRDQCLI-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.97
Rot. Bonds3

About 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol

5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol (PubChem CID 176925777) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol.

Molecular Properties

Compound Name5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol
PubChem CID176925777
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol
SMILESCCOc1cnc(-c2cc3[nH]c(S)cc3cc2Cl)cn1
InChIInChI=1S/C14H12ClN3OS/c1-2-19-13-7-16-12(6-17-13)9-5-11-8(3-10(9)15)4-14(20)18-11/h3-7,18,20H,2H2,1H3
InChIKeySUSXHOOCRDQCLI-UHFFFAOYSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-(1,3-oxazol-2-yl)-1H-indole-2-thiol
CID 176925914
5-chloro-6-(6-cyclopropyloxy-3-pyridinyl)-2-propan-2-yl-1H-indole
CID 176926248
11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 134189445
2-ethoxy-5-iodopyrazine
CID 87678198
5-chloro-2-ethoxypyridine
CID 4738274
5-ethoxypyrazine-2-carbonyl chloride
CID 45081638
3-(5-chloro-2-methyl-1H-indol-6-yl)-1,2-oxazol-5-amine
CID 117372435
2-(2,5-dichlorophenyl)-5-ethoxy-1H-imidazo[4,5-b]pyridine
CID 79816142
5-ethoxy-N-methylpyrazin-2-amine
CID 133054646
5-(5-chloro-2-methyl-1H-indol-6-yl)-1H-pyrazol-3-amine
CID 117369292
5-chloro-6-(2-ethoxyethoxy)-2-propan-2-yl-1H-indole
CID 171731898
3-(5-chloro-2-methyl-1H-indol-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117441323

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol?
The IUPAC name of 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol (CID 176925777) is 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol.
What is the SMILES notation for 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol?
The canonical SMILES for 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol is CCOc1cnc(-c2cc3[nH]c(S)cc3cc2Cl)cn1.
What is the InChIKey of 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol?
The InChIKey is SUSXHOOCRDQCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-2-19-13-7-16-12(6-17-13)9-5-11-8(3-10(9)15)4-14(20)18-11/h3-7,18,20H,2H2,1H3.
What are the key properties of 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol?
5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol has a molecular weight of 305.79 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(5-ethoxypyrazin-2-yl)-1H-indole-2-thiol is sourced from PubChem (CID 176925777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).