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

C19H16N2O4S — CID 146655057

IUPAC5-[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)cc2)o1
InChIInChI=1S/C19H16N2O4S/c22-17-13-2-1-3-14(13)20-19(21-17)26-10-11-4-6-12(7-5-11)15-8-9-16(25-15)18(23)24/h4-9H,1-3,10H2,(H,23,24)(H,20,21,22)
InChIKeyBCHOLXHJXLARMH-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.51
Rot. Bonds5

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

5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid (PubChem CID 146655057) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid
PubChem CID146655057
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name5-[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)cc2)o1
InChIInChI=1S/C19H16N2O4S/c22-17-13-2-1-3-14(13)20-19(21-17)26-10-11-4-6-12(7-5-11)15-8-9-16(25-15)18(23)24/h4-9H,1-3,10H2,(H,23,24)(H,20,21,22)
InChIKeyBCHOLXHJXLARMH-UHFFFAOYSA-N
XLogP3.51
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid (CID 146655057) is 5-[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-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[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)cc2)o1.
What is the InChIKey of 5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid?
The InChIKey is BCHOLXHJXLARMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-17-13-2-1-3-14(13)20-19(21-17)26-10-11-4-6-12(7-5-11)15-8-9-16(25-15)18(23)24/h4-9H,1-3,10H2,(H,23,24)(H,20,21,22).
What are the key properties of 5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid?
5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 146655057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).