1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone

C25H23ClF2N2O4S — CID 122653003

IUPAC1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCN(C(C)=O)CC1
InChIInChI=1S/C25H23ClF2N2O4S/c1-14(31)30-9-7-29(8-10-30)13-16-11-15(12-17(26)25(16)34-2)20-5-6-21(35-20)24(33)22-18(27)3-4-19(32)23(22)28/h3-6,11-12,32H,7-10,13H2,1-2H3
InChIKeyBVOMLTQEDYNOMJ-UHFFFAOYSA-N
MW520.99 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 122653003) has the molecular formula C25H23ClF2N2O4S and a molecular weight of 520.99 g/mol. Its IUPAC name is 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone
PubChem CID122653003
Molecular FormulaC25H23ClF2N2O4S
Molecular Weight520.99 g/mol
Exact Mass520.10
IUPAC Name1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCN(C(C)=O)CC1
InChIInChI=1S/C25H23ClF2N2O4S/c1-14(31)30-9-7-29(8-10-30)13-16-11-15(12-17(26)25(16)34-2)20-5-6-21(35-20)24(33)22-18(27)3-4-19(32)23(22)28/h3-6,11-12,32H,7-10,13H2,1-2H3
InChIKeyBVOMLTQEDYNOMJ-UHFFFAOYSA-N
XLogP4.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone (CID 122653003) is 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone is COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is BVOMLTQEDYNOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O4S/c1-14(31)30-9-7-29(8-10-30)13-16-11-15(12-17(26)25(16)34-2)20-5-6-21(35-20)24(33)22-18(27)3-4-19(32)23(22)28/h3-6,11-12,32H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 520.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-methoxyphenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122653003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).