N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C27H23FN2O4S — CID 90061831

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESC=C(C)c1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H23FN2O4S/c1-15(2)17-10-21(19-14-35-26-18(19)6-5-7-20(26)28)30-22(11-17)23(31)13-29-27(32)16-8-9-24(33-3)25(12-16)34-4/h5-12,14H,1,13H2,2-4H3,(H,29,32)
InChIKeyONMOZUORGXGCAU-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.77
Rot. Bonds8

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061831) has the molecular formula C27H23FN2O4S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061831
Molecular FormulaC27H23FN2O4S
Molecular Weight490.56 g/mol
Exact Mass490.14
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESC=C(C)c1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H23FN2O4S/c1-15(2)17-10-21(19-14-35-26-18(19)6-5-7-20(26)28)30-22(11-17)23(31)13-29-27(32)16-8-9-24(33-3)25(12-16)34-4/h5-12,14H,1,13H2,2-4H3,(H,29,32)
InChIKeyONMOZUORGXGCAU-UHFFFAOYSA-N
XLogP5.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061831) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is C=C(C)c1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is ONMOZUORGXGCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4S/c1-15(2)17-10-21(19-14-35-26-18(19)6-5-7-20(26)28)30-22(11-17)23(31)13-29-27(32)16-8-9-24(33-3)25(12-16)34-4/h5-12,14H,1,13H2,2-4H3,(H,29,32).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 490.56 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-prop-1-en-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).