2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C16H11ClN2O5S — CID 135434367

IUPAC2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(OCc3ccc(Cl)s3)c2)[nH]c(=O)c1O
InChIInChI=1S/C16H11ClN2O5S/c17-11-5-4-10(25-11)7-24-9-3-1-2-8(6-9)14-18-12(16(22)23)13(20)15(21)19-14/h1-6,20H,7H2,(H,22,23)(H,18,19,21)
InChIKeyQTXLOXMSTCXGOW-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.13
Rot. Bonds5

About 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434367) has the molecular formula C16H11ClN2O5S and a molecular weight of 378.79 g/mol. Its IUPAC name is 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434367
Molecular FormulaC16H11ClN2O5S
Molecular Weight378.79 g/mol
Exact Mass378.01
IUPAC Name2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(OCc3ccc(Cl)s3)c2)[nH]c(=O)c1O
InChIInChI=1S/C16H11ClN2O5S/c17-11-5-4-10(25-11)7-24-9-3-1-2-8(6-9)14-18-12(16(22)23)13(20)15(21)19-14/h1-6,20H,7H2,(H,22,23)(H,18,19,21)
InChIKeyQTXLOXMSTCXGOW-UHFFFAOYSA-N
XLogP3.13
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434367) is 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2cccc(OCc3ccc(Cl)s3)c2)[nH]c(=O)c1O.
What is the InChIKey of 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is QTXLOXMSTCXGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5S/c17-11-5-4-10(25-11)7-24-9-3-1-2-8(6-9)14-18-12(16(22)23)13(20)15(21)19-14/h1-6,20H,7H2,(H,22,23)(H,18,19,21).
What are the key properties of 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 378.79 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chlorothiophen-2-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).