N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide

C18H22FN2OS+ — CID 3462505

IUPACN-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide
SMILESCc1sc(NC(=O)c2ccccc2F)c(C[NH+]2CCCC2)c1C
InChIInChI=1S/C18H21FN2OS/c1-12-13(2)23-18(15(12)11-21-9-5-6-10-21)20-17(22)14-7-3-4-8-16(14)19/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,22)/p+1
InChIKeyAQKKJKRCJURWMJ-UHFFFAOYSA-O
MW333.45 g/mol
LogP2.94
Rot. Bonds4

About N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide

N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide (PubChem CID 3462505) has the molecular formula C18H22FN2OS+ and a molecular weight of 333.45 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide
PubChem CID3462505
Molecular FormulaC18H22FN2OS+
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC NameN-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide
SMILESCc1sc(NC(=O)c2ccccc2F)c(C[NH+]2CCCC2)c1C
InChIInChI=1S/C18H21FN2OS/c1-12-13(2)23-18(15(12)11-21-9-5-6-10-21)20-17(22)14-7-3-4-8-16(14)19/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,22)/p+1
InChIKeyAQKKJKRCJURWMJ-UHFFFAOYSA-O
XLogP2.94
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide (CID 3462505) is N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide is Cc1sc(NC(=O)c2ccccc2F)c(C[NH+]2CCCC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide?
The InChIKey is AQKKJKRCJURWMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN2OS/c1-12-13(2)23-18(15(12)11-21-9-5-6-10-21)20-17(22)14-7-3-4-8-16(14)19/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,22)/p+1.
What are the key properties of N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide?
N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide has a molecular weight of 333.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-(pyrrolidin-1-ium-1-ylmethyl)thiophen-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 3462505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).