7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one

C16H15ClN2O2S — CID 127038221

IUPAC7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
SMILESCCOc1ccccc1C1SCC(=O)Nc2ncc(Cl)cc21
InChIInChI=1S/C16H15ClN2O2S/c1-2-21-13-6-4-3-5-11(13)15-12-7-10(17)8-18-16(12)19-14(20)9-22-15/h3-8,15H,2,9H2,1H3,(H,18,19,20)
InChIKeyROGCMSZNEDDVNO-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.91
Rot. Bonds3

About 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one

7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one (PubChem CID 127038221) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
PubChem CID127038221
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
SMILESCCOc1ccccc1C1SCC(=O)Nc2ncc(Cl)cc21
InChIInChI=1S/C16H15ClN2O2S/c1-2-21-13-6-4-3-5-11(13)15-12-7-10(17)8-18-16(12)19-14(20)9-22-15/h3-8,15H,2,9H2,1H3,(H,18,19,20)
InChIKeyROGCMSZNEDDVNO-UHFFFAOYSA-N
XLogP3.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one (CID 127038221) is 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one is CCOc1ccccc1C1SCC(=O)Nc2ncc(Cl)cc21.
What is the InChIKey of 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The InChIKey is ROGCMSZNEDDVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-2-21-13-6-4-3-5-11(13)15-12-7-10(17)8-18-16(12)19-14(20)9-22-15/h3-8,15H,2,9H2,1H3,(H,18,19,20).
What are the key properties of 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one has a molecular weight of 334.83 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-ethoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one is sourced from PubChem (CID 127038221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).