ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate

C16H16ClNO2S2 — CID 102076172

IUPACethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c2ccccc(C3SCCCS3)c-2nc1Cl
InChIInChI=1S/C16H16ClNO2S2/c1-2-20-15(19)12-10-6-3-4-7-11(13(10)18-14(12)17)16-21-8-5-9-22-16/h3-4,6-7,16H,2,5,8-9H2,1H3
InChIKeyNDDAXAGGURRCCR-UHFFFAOYSA-N
MW353.90 g/mol
LogP4.89
Rot. Bonds3

About ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate

ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate (PubChem CID 102076172) has the molecular formula C16H16ClNO2S2 and a molecular weight of 353.90 g/mol. Its IUPAC name is ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate
PubChem CID102076172
Molecular FormulaC16H16ClNO2S2
Molecular Weight353.90 g/mol
Exact Mass353.03
IUPAC Nameethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c2ccccc(C3SCCCS3)c-2nc1Cl
InChIInChI=1S/C16H16ClNO2S2/c1-2-20-15(19)12-10-6-3-4-7-11(13(10)18-14(12)17)16-21-8-5-9-22-16/h3-4,6-7,16H,2,5,8-9H2,1H3
InChIKeyNDDAXAGGURRCCR-UHFFFAOYSA-N
XLogP4.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
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CID 151284906
ethyl 2,6-dimethyl-5,6-dihydrobenzo[h]quinoline-3-carboxylate
CID 115917517
ethyl 2,6-dimethylbenzoate
CID 520807
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate (CID 102076172) is ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate is CCOC(=O)c1c2ccccc(C3SCCCS3)c-2nc1Cl.
What is the InChIKey of ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate?
The InChIKey is NDDAXAGGURRCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S2/c1-2-20-15(19)12-10-6-3-4-7-11(13(10)18-14(12)17)16-21-8-5-9-22-16/h3-4,6-7,16H,2,5,8-9H2,1H3.
What are the key properties of ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate?
ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate has a molecular weight of 353.90 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-8-(1,3-dithian-2-yl)cyclohepta[b]pyrrole-3-carboxylate is sourced from PubChem (CID 102076172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).