ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate

C19H15ClFNO5S2 — CID 130370106

IUPACethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(NS(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O
InChIInChI=1S/C19H15ClFNO5S2/c1-2-27-19(25)12-5-4-11(8-16(12)24)22-29(26)17-9-14(18(20)28-17)13-7-10(21)3-6-15(13)23/h3-9,22-24H,2H2,1H3
InChIKeyHBYLSGPZUVSJSR-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.93
Rot. Bonds6

About ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate

ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate (PubChem CID 130370106) has the molecular formula C19H15ClFNO5S2 and a molecular weight of 455.92 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
PubChem CID130370106
Molecular FormulaC19H15ClFNO5S2
Molecular Weight455.92 g/mol
Exact Mass455.01
IUPAC Nameethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(NS(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O
InChIInChI=1S/C19H15ClFNO5S2/c1-2-27-19(25)12-5-4-11(8-16(12)24)22-29(26)17-9-14(18(20)28-17)13-7-10(21)3-6-15(13)23/h3-9,22-24H,2H2,1H3
InChIKeyHBYLSGPZUVSJSR-UHFFFAOYSA-N
XLogP4.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate (CID 130370106) is ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate is CCOC(=O)c1ccc(NS(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O.
What is the InChIKey of ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate?
The InChIKey is HBYLSGPZUVSJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO5S2/c1-2-27-19(25)12-5-4-11(8-16(12)24)22-29(26)17-9-14(18(20)28-17)13-7-10(21)3-6-15(13)23/h3-9,22-24H,2H2,1H3.
What are the key properties of ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate?
ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate has a molecular weight of 455.92 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate is sourced from PubChem (CID 130370106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).