N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide

C28H23FN4O4S — CID 90061578

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCn1ccnc1
InChIInChI=1S/C28H23FN4O4S/c1-36-26-14-18(8-9-25(26)37-13-12-33-11-10-30-17-33)28(35)31-15-24(34)23-7-3-6-22(32-23)20-16-38-27-19(20)4-2-5-21(27)29/h2-11,14,16-17H,12-13,15H2,1H3,(H,31,35)
InChIKeyZWCJWSCWHYQRPN-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.00
Rot. Bonds10

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide (PubChem CID 90061578) has the molecular formula C28H23FN4O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide
PubChem CID90061578
Molecular FormulaC28H23FN4O4S
Molecular Weight530.58 g/mol
Exact Mass530.14
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCn1ccnc1
InChIInChI=1S/C28H23FN4O4S/c1-36-26-14-18(8-9-25(26)37-13-12-33-11-10-30-17-33)28(35)31-15-24(34)23-7-3-6-22(32-23)20-16-38-27-19(20)4-2-5-21(27)29/h2-11,14,16-17H,12-13,15H2,1H3,(H,31,35)
InChIKeyZWCJWSCWHYQRPN-UHFFFAOYSA-N
XLogP5.00
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide (CID 90061578) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCn1ccnc1.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide?
The InChIKey is ZWCJWSCWHYQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4S/c1-36-26-14-18(8-9-25(26)37-13-12-33-11-10-30-17-33)28(35)31-15-24(34)23-7-3-6-22(32-23)20-16-38-27-19(20)4-2-5-21(27)29/h2-11,14,16-17H,12-13,15H2,1H3,(H,31,35).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide has a molecular weight of 530.58 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).