N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide

C22H18FN3O4S — CID 90062034

IUPACN-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2ccn(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C22H18FN3O4S/c1-29-19-7-6-13(10-20(19)30-2)22(28)24-11-18(27)16-8-9-26(25-16)17-12-31-21-14(17)4-3-5-15(21)23/h3-10,12H,11H2,1-2H3,(H,24,28)
InChIKeyWCBZQIVEPHJAAV-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.86
Rot. Bonds7

About N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90062034) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90062034
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC NameN-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2ccn(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C22H18FN3O4S/c1-29-19-7-6-13(10-20(19)30-2)22(28)24-11-18(27)16-8-9-26(25-16)17-12-31-21-14(17)4-3-5-15(21)23/h3-10,12H,11H2,1-2H3,(H,24,28)
InChIKeyWCBZQIVEPHJAAV-UHFFFAOYSA-N
XLogP3.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90062034) is N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2ccn(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is WCBZQIVEPHJAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-29-19-7-6-13(10-20(19)30-2)22(28)24-11-18(27)16-8-9-26(25-16)17-12-31-21-14(17)4-3-5-15(21)23/h3-10,12H,11H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 439.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90062034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).