5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid

C19H15FN2O4S — CID 146656238

IUPAC5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1
InChIInChI=1S/C19H15FN2O4S/c20-13-8-10(15-6-7-16(26-15)18(24)25)4-5-11(13)9-27-19-21-14-3-1-2-12(14)17(23)22-19/h4-8H,1-3,9H2,(H,24,25)(H,21,22,23)
InChIKeyKTZJUFQRPFNNNQ-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.65
Rot. Bonds5

About 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid

5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid (PubChem CID 146656238) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid
PubChem CID146656238
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1
InChIInChI=1S/C19H15FN2O4S/c20-13-8-10(15-6-7-16(26-15)18(24)25)4-5-11(13)9-27-19-21-14-3-1-2-12(14)17(23)22-19/h4-8H,1-3,9H2,(H,24,25)(H,21,22,23)
InChIKeyKTZJUFQRPFNNNQ-UHFFFAOYSA-N
XLogP3.65
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid (CID 146656238) is 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1.
What is the InChIKey of 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid?
The InChIKey is KTZJUFQRPFNNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c20-13-8-10(15-6-7-16(26-15)18(24)25)4-5-11(13)9-27-19-21-14-3-1-2-12(14)17(23)22-19/h4-8H,1-3,9H2,(H,24,25)(H,21,22,23).
What are the key properties of 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid?
5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 146656238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).