ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate

C13H14O2S — CID 11481719

IUPACethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2SCC1
InChIInChI=1S/C13H14O2S/c1-2-15-13(14)11-7-8-16-12-6-4-3-5-10(12)9-11/h3-6,9H,2,7-8H2,1H3
InChIKeyJFSBNAYKHAPPMF-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.13
Rot. Bonds2

About ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate

ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate (PubChem CID 11481719) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
PubChem CID11481719
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Nameethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2SCC1
InChIInChI=1S/C13H14O2S/c1-2-15-13(14)11-7-8-16-12-6-4-3-5-10(12)9-11/h3-6,9H,2,7-8H2,1H3
InChIKeyJFSBNAYKHAPPMF-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-3H-1-benzazepine-4-carboxylate
CID 16751993
ethyl 1H-indene-2-carboxylate
CID 15378309
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate
CID 117345026
ethyl 3,4-dihydropyrido[1,2-a]indole-2-carboxylate
CID 57271487
ethyl 6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate
CID 67531102
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319509
ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate
CID 134177694
ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate
CID 22334682
ethyl 1,2-dihydrobenzo[h]quinoline-3-carboxylate
CID 71527325
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641
ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 143112264

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate?
The IUPAC name of ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate (CID 11481719) is ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate.
What is the SMILES notation for ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate?
The canonical SMILES for ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate is CCOC(=O)C1=Cc2ccccc2SCC1.
What is the InChIKey of ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate?
The InChIKey is JFSBNAYKHAPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-2-15-13(14)11-7-8-16-12-6-4-3-5-10(12)9-11/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate?
ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate has a molecular weight of 234.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate is sourced from PubChem (CID 11481719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).