2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid

C15H14FNO2S — CID 61434471

IUPAC2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H14FNO2S/c16-11-1-4-14(13(7-11)15(18)19)17(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H,18,19)
InChIKeyKDJYWXGPVKKAHR-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.75
Rot. Bonds5

About 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid

2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid (PubChem CID 61434471) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
PubChem CID61434471
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H14FNO2S/c16-11-1-4-14(13(7-11)15(18)19)17(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H,18,19)
InChIKeyKDJYWXGPVKKAHR-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 63513805
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorophenyl]ethanol
CID 61434629
2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61438876
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
CID 55010433
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid
CID 63380172
N-cyclopropyl-4-(ethylaminomethyl)-2-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 61434640
4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61434422
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
CID 61434878
1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 63533701
5-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944740

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid (CID 61434471) is 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1N(Cc1ccsc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid?
The InChIKey is KDJYWXGPVKKAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-11-1-4-14(13(7-11)15(18)19)17(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H,18,19).
What are the key properties of 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid?
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 61434471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).