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

C26H26FN3O4S — CID 90061675

IUPACN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(F)cccc34)cn2CC(C)C)cc1OC
InChIInChI=1S/C26H26FN3O4S/c1-15(2)12-30-13-20(18-14-35-24-17(18)6-5-7-19(24)27)29-25(30)21(31)11-28-26(32)16-8-9-22(33-3)23(10-16)34-4/h5-10,13-15H,11-12H2,1-4H3,(H,28,32)
InChIKeyXWFAJUYMWGHXBT-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.19
Rot. Bonds9

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

N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061675) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061675
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(F)cccc34)cn2CC(C)C)cc1OC
InChIInChI=1S/C26H26FN3O4S/c1-15(2)12-30-13-20(18-14-35-24-17(18)6-5-7-19(24)27)29-25(30)21(31)11-28-26(32)16-8-9-22(33-3)23(10-16)34-4/h5-10,13-15H,11-12H2,1-4H3,(H,28,32)
InChIKeyXWFAJUYMWGHXBT-UHFFFAOYSA-N
XLogP5.19
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061675) is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(F)cccc34)cn2CC(C)C)cc1OC.
What is the InChIKey of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is XWFAJUYMWGHXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-15(2)12-30-13-20(18-14-35-24-17(18)6-5-7-19(24)27)29-25(30)21(31)11-28-26(32)16-8-9-22(33-3)23(10-16)34-4/h5-10,13-15H,11-12H2,1-4H3,(H,28,32).
What are the key properties of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 495.58 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).