ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate

C23H22ClNO3S — CID 143316331

IUPACethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C=CSC(c2cc(Cl)ccc2OCc2ccccc2)=N1
InChIInChI=1S/C23H22ClNO3S/c1-4-27-22(26)23(2,3)20-12-13-29-21(25-20)18-14-17(24)10-11-19(18)28-15-16-8-6-5-7-9-16/h5-11,13-14H,4,15H2,1-3H3
InChIKeyUTQHVIBIXMUFFN-UHFFFAOYSA-N
MW427.95 g/mol
LogP6.00
Rot. Bonds7

About ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate

ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate (PubChem CID 143316331) has the molecular formula C23H22ClNO3S and a molecular weight of 427.95 g/mol. Its IUPAC name is ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate
PubChem CID143316331
Molecular FormulaC23H22ClNO3S
Molecular Weight427.95 g/mol
Exact Mass427.10
IUPAC Nameethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C=CSC(c2cc(Cl)ccc2OCc2ccccc2)=N1
InChIInChI=1S/C23H22ClNO3S/c1-4-27-22(26)23(2,3)20-12-13-29-21(25-20)18-14-17(24)10-11-19(18)28-15-16-8-6-5-7-9-16/h5-11,13-14H,4,15H2,1-3H3
InChIKeyUTQHVIBIXMUFFN-UHFFFAOYSA-N
XLogP6.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 59786325
ethyl 2-amino-2-(2-phenylmethoxyphenyl)propanoate
CID 5027980
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 58854443
ethyl 2-amino-2-(5-chloro-2-ethoxyphenyl)propanoate
CID 4026471
5-chloro-N,N-diethyl-2-phenylmethoxybenzamide
CID 8799985
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
ethyl 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-oxazole-4-carboxylate
CID 59786538
ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319
ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate
CID 57470613
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
ethyl 2-(5-chloro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3697203
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate (CID 143316331) is ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=C=CSC(c2cc(Cl)ccc2OCc2ccccc2)=N1.
What is the InChIKey of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate?
The InChIKey is UTQHVIBIXMUFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3S/c1-4-27-22(26)23(2,3)20-12-13-29-21(25-20)18-14-17(24)10-11-19(18)28-15-16-8-6-5-7-9-16/h5-11,13-14H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate?
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate has a molecular weight of 427.95 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate is sourced from PubChem (CID 143316331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).