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

C28H25FN2O4S — CID 90061504

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cc(C=C(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C28H25FN2O4S/c1-16(2)10-17-11-22(20-15-36-27-19(20)6-5-7-21(27)29)31-23(12-17)24(32)14-30-28(33)18-8-9-25(34-3)26(13-18)35-4/h5-13,15H,14H2,1-4H3,(H,30,33)
InChIKeyWKJIOKHHTLCHIA-UHFFFAOYSA-N
MW504.58 g/mol
LogP6.16
Rot. Bonds8

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061504) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061504
Molecular FormulaC28H25FN2O4S
Molecular Weight504.58 g/mol
Exact Mass504.15
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cc(C=C(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C28H25FN2O4S/c1-16(2)10-17-11-22(20-15-36-27-19(20)6-5-7-21(27)29)31-23(12-17)24(32)14-30-28(33)18-8-9-25(34-3)26(13-18)35-4/h5-13,15H,14H2,1-4H3,(H,30,33)
InChIKeyWKJIOKHHTLCHIA-UHFFFAOYSA-N
XLogP6.16
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.16
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-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061504) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-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-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2cc(C=C(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is WKJIOKHHTLCHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c1-16(2)10-17-11-22(20-15-36-27-19(20)6-5-7-21(27)29)31-23(12-17)24(32)14-30-28(33)18-8-9-25(34-3)26(13-18)35-4/h5-13,15H,14H2,1-4H3,(H,30,33).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 504.58 g/mol, XLogP of 6.16, 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-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).