3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid

C19H15FO3S — CID 139755225

IUPAC3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1Cc1csc2cc(F)ccc2c1=O
InChIInChI=1S/C19H15FO3S/c20-15-6-7-16-17(10-15)24-11-14(19(16)23)9-13-4-2-1-3-12(13)5-8-18(21)22/h1-4,6-7,10-11H,5,8-9H2,(H,21,22)
InChIKeyJVHXDZAWTADPMJ-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.01
Rot. Bonds5

About 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid

3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid (PubChem CID 139755225) has the molecular formula C19H15FO3S and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid
PubChem CID139755225
Molecular FormulaC19H15FO3S
Molecular Weight342.39 g/mol
Exact Mass342.07
IUPAC Name3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1Cc1csc2cc(F)ccc2c1=O
InChIInChI=1S/C19H15FO3S/c20-15-6-7-16-17(10-15)24-11-14(19(16)23)9-13-4-2-1-3-12(13)5-8-18(21)22/h1-4,6-7,10-11H,5,8-9H2,(H,21,22)
InChIKeyJVHXDZAWTADPMJ-UHFFFAOYSA-N
XLogP4.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-bromo-1-benzothiophen-3-yl)propanoic acid
CID 117121877
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
CID 57310358
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
(6-fluoro-1-benzothiophen-3-yl)methanol
CID 71649882
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
3-(2-amino-5-fluorophenyl)propanoic acid
CID 84658918
3-(5-phenylmethoxy-1-benzothiophen-3-yl)propanoic acid
CID 19696816
1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 64559645
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
3-[2-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680238
O-[(6-fluoro-1-benzothiophen-3-yl)methyl]hydroxylamine
CID 117196258

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid (CID 139755225) is 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1Cc1csc2cc(F)ccc2c1=O.
What is the InChIKey of 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid?
The InChIKey is JVHXDZAWTADPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO3S/c20-15-6-7-16-17(10-15)24-11-14(19(16)23)9-13-4-2-1-3-12(13)5-8-18(21)22/h1-4,6-7,10-11H,5,8-9H2,(H,21,22).
What are the key properties of 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid?
3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid has a molecular weight of 342.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7-fluoro-4-oxothiochromen-3-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 139755225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).