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

C27H23FN2O4S — CID 90061637

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061637) 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-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• PubChem CID: 90061637
• Molecular Formula: C27H23FN2O4S
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.14
• IUPAC Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• SMILES: C/C=C\c1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
• InChI: InChI=1S/C27H23FN2O4S/c1-4-6-16-11-21(19-15-35-26-18(19)7-5-8-20(26)28)30-22(12-16)23(31)14-29-27(32)17-9-10-24(33-2)25(13-17)34-3/h4-13,15H,14H2,1-3H3,(H,29,32)/b6-4-
• InChIKey: BSBXUCGQVQWVLX-XQRVVYSFSA-N
• XLogP: 5.77
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061637) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-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-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The InChIKey is BSBXUCGQVQWVLX-XQRVVYSFSA-N. The full InChI is InChI=1S/C27H23FN2O4S/c1-4-6-16-11-21(19-15-35-26-18(19)7-5-8-20(26)28)30-22(12-16)23(31)14-29-27(32)17-9-10-24(33-2)25(13-17)34-3/h4-13,15H,14H2,1-3H3,(H,29,32)/b6-4-.

What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-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-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).