N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C15H10ClN3O3S — CID 137251411

IUPACN-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S)c1Cl)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C15H10ClN3O3S/c16-12-8(4-3-5-9(12)23)17-13(20)11-14(21)18-10-6-1-2-7-19(10)15(11)22/h1-7,21,23H,(H,17,20)
InChIKeyXBMQMLOIQKJUJR-UHFFFAOYSA-N
MW347.78 g/mol
LogP2.59
Rot. Bonds2

About N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251411) has the molecular formula C15H10ClN3O3S and a molecular weight of 347.78 g/mol. Its IUPAC name is N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID137251411
Molecular FormulaC15H10ClN3O3S
Molecular Weight347.78 g/mol
Exact Mass347.01
IUPAC NameN-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S)c1Cl)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C15H10ClN3O3S/c16-12-8(4-3-5-9(12)23)17-13(20)11-14(21)18-10-6-1-2-7-19(10)15(11)22/h1-7,21,23H,(H,17,20)
InChIKeyXBMQMLOIQKJUJR-UHFFFAOYSA-N
XLogP2.59
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 137251411) is N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(S)c1Cl)c1c(O)nc2ccccn2c1=O.
What is the InChIKey of N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is XBMQMLOIQKJUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3S/c16-12-8(4-3-5-9(12)23)17-13(20)11-14(21)18-10-6-1-2-7-19(10)15(11)22/h1-7,21,23H,(H,17,20).
What are the key properties of N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 347.78 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137251411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).