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

C19H12ClN3O3S — CID 146613930

IUPACN-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(S)c1Cl)c1c(O)nc2c3ccccc3ccn2c1=O
InChIInChI=1S/C19H12ClN3O3S/c20-15-12(6-3-7-13(15)27)21-17(24)14-18(25)22-16-11-5-2-1-4-10(11)8-9-23(16)19(14)26/h1-9,25,27H,(H,21,24)
InChIKeyLLMKHPITLVVWMJ-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.75
Rot. Bonds2

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

N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide (PubChem CID 146613930) has the molecular formula C19H12ClN3O3S and a molecular weight of 397.84 g/mol. Its IUPAC name is N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
PubChem CID146613930
Molecular FormulaC19H12ClN3O3S
Molecular Weight397.84 g/mol
Exact Mass397.03
IUPAC NameN-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(S)c1Cl)c1c(O)nc2c3ccccc3ccn2c1=O
InChIInChI=1S/C19H12ClN3O3S/c20-15-12(6-3-7-13(15)27)21-17(24)14-18(25)22-16-11-5-2-1-4-10(11)8-9-23(16)19(14)26/h1-9,25,27H,(H,21,24)
InChIKeyLLMKHPITLVVWMJ-UHFFFAOYSA-N
XLogP3.75
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide (CID 146613930) is N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide is O=C(Nc1cccc(S)c1Cl)c1c(O)nc2c3ccccc3ccn2c1=O.
What is the InChIKey of N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is LLMKHPITLVVWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S/c20-15-12(6-3-7-13(15)27)21-17(24)14-18(25)22-16-11-5-2-1-4-10(11)8-9-23(16)19(14)26/h1-9,25,27H,(H,21,24).
What are the key properties of N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?
N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 397.84 g/mol, XLogP of 3.75, 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-oxopyrimido[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 146613930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).