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

C27H25FN2O4S — CID 90061632

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCCCc1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H25FN2O4S/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/h5,7-13,15H,4,6,14H2,1-3H3,(H,29,32)
InChIKeyDDCTUXKZFVLYGU-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.68
Rot. Bonds9

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061632) has the molecular formula C27H25FN2O4S and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061632
Molecular FormulaC27H25FN2O4S
Molecular Weight492.57 g/mol
Exact Mass492.15
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCCCc1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H25FN2O4S/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/h5,7-13,15H,4,6,14H2,1-3H3,(H,29,32)
InChIKeyDDCTUXKZFVLYGU-UHFFFAOYSA-N
XLogP5.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.68
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-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061632) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is CCCc1cc(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-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is DDCTUXKZFVLYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4S/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/h5,7-13,15H,4,6,14H2,1-3H3,(H,29,32).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 492.57 g/mol, XLogP of 5.68, 9 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-propyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).