[5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone

C23H21ClF2N2O3S — CID 122652942

IUPAC[5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCNCC1
InChIInChI=1S/C23H21ClF2N2O3S/c1-31-23-14(12-28-8-6-27-7-9-28)10-13(11-15(23)24)18-4-5-19(32-18)22(30)20-16(25)2-3-17(29)21(20)26/h2-5,10-11,27,29H,6-9,12H2,1H3
InChIKeyWACSLJSCYBMPMF-UHFFFAOYSA-N
MW478.95 g/mol
LogP4.70
Rot. Bonds6

About [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone

[5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (PubChem CID 122652942) has the molecular formula C23H21ClF2N2O3S and a molecular weight of 478.95 g/mol. Its IUPAC name is [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
PubChem CID122652942
Molecular FormulaC23H21ClF2N2O3S
Molecular Weight478.95 g/mol
Exact Mass478.09
IUPAC Name[5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCNCC1
InChIInChI=1S/C23H21ClF2N2O3S/c1-31-23-14(12-28-8-6-27-7-9-28)10-13(11-15(23)24)18-4-5-19(32-18)22(30)20-16(25)2-3-17(29)21(20)26/h2-5,10-11,27,29H,6-9,12H2,1H3
InChIKeyWACSLJSCYBMPMF-UHFFFAOYSA-N
XLogP4.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (CID 122652942) is [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone is COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCNCC1.
What is the InChIKey of [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The InChIKey is WACSLJSCYBMPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O3S/c1-31-23-14(12-28-8-6-27-7-9-28)10-13(11-15(23)24)18-4-5-19(32-18)22(30)20-16(25)2-3-17(29)21(20)26/h2-5,10-11,27,29H,6-9,12H2,1H3.
What are the key properties of [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
[5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone has a molecular weight of 478.95 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 122652942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).