ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate

C22H19ClN2O2S — CID 142715053

IUPACethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1ncccc1-c1c(Cl)ccc2c1[nH]c1ccccc12
InChIInChI=1S/C22H19ClN2O2S/c1-2-27-19(26)11-13-28-22-16(7-5-12-24-22)20-17(23)10-9-15-14-6-3-4-8-18(14)25-21(15)20/h3-10,12,25H,2,11,13H2,1H3
InChIKeyDLQINQTUUWWDJY-UHFFFAOYSA-N
MW410.93 g/mol
LogP6.08
Rot. Bonds6

About ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate

ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 142715053) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID142715053
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Nameethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1ncccc1-c1c(Cl)ccc2c1[nH]c1ccccc12
InChIInChI=1S/C22H19ClN2O2S/c1-2-27-19(26)11-13-28-22-16(7-5-12-24-22)20-17(23)10-9-15-14-6-3-4-8-18(14)25-21(15)20/h3-10,12,25H,2,11,13H2,1H3
InChIKeyDLQINQTUUWWDJY-UHFFFAOYSA-N
XLogP6.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate with MolForge

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Related Compounds

2-chloro-1-(2-chloro-3-pyridinyl)-9H-carbazole
CID 142715060
3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid
CID 24693927
ethyl 4-(2-chlorophenyl)-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 22105943
ethyl 2-(8-chloro-9H-carbazol-2-yl)acetate
CID 154120710
2-chloro-1-methyl-9H-carbazole
CID 154342995
ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate
CID 12852038
ethyl 4-(5-chloroquinolin-8-yl)-4-hydroxybutanoate
CID 115960222
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate
CID 103485745
1,2-dipyridin-2-yl-9H-carbazole
CID 166099001
2-chloro-9H-carbazole-1-carboxylic acid
CID 174862025
ethyl butanoate;quinoline
CID 174829531

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate (CID 142715053) is ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)CCSc1ncccc1-c1c(Cl)ccc2c1[nH]c1ccccc12.
What is the InChIKey of ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is DLQINQTUUWWDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-2-27-19(26)11-13-28-22-16(7-5-12-24-22)20-17(23)10-9-15-14-6-3-4-8-18(14)25-21(15)20/h3-10,12,25H,2,11,13H2,1H3.
What are the key properties of ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate?
ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 410.93 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(2-chloro-9H-carbazol-1-yl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 142715053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).