2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid

C19H14FNO3S — CID 22724944

IUPAC2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid
SMILESC/C(=C/C(=O)Nc1ccc(F)cc1C(=O)O)c1csc2ccccc12
InChIInChI=1S/C19H14FNO3S/c1-11(15-10-25-17-5-3-2-4-13(15)17)8-18(22)21-16-7-6-12(20)9-14(16)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)/b11-8-
InChIKeyKTLKBXXQJIFIRD-FLIBITNWSA-N
MW355.39 g/mol
LogP4.78
Rot. Bonds4

About 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid

2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid (PubChem CID 22724944) has the molecular formula C19H14FNO3S and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid
PubChem CID22724944
Molecular FormulaC19H14FNO3S
Molecular Weight355.39 g/mol
Exact Mass355.07
IUPAC Name2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid
SMILESC/C(=C/C(=O)Nc1ccc(F)cc1C(=O)O)c1csc2ccccc12
InChIInChI=1S/C19H14FNO3S/c1-11(15-10-25-17-5-3-2-4-13(15)17)8-18(22)21-16-7-6-12(20)9-14(16)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)/b11-8-
InChIKeyKTLKBXXQJIFIRD-FLIBITNWSA-N
XLogP4.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid (CID 22724944) is 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid is C/C(=C/C(=O)Nc1ccc(F)cc1C(=O)O)c1csc2ccccc12.
What is the InChIKey of 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid?
The InChIKey is KTLKBXXQJIFIRD-FLIBITNWSA-N. The full InChI is InChI=1S/C19H14FNO3S/c1-11(15-10-25-17-5-3-2-4-13(15)17)8-18(22)21-16-7-6-12(20)9-14(16)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)/b11-8-.
What are the key properties of 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid?
2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid has a molecular weight of 355.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 22724944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).