[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate

C22H17N3O3S — CID 167971420

IUPAC[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate
SMILESCc1cc(=O)[nH]c(-c2cccc(OC(=O)c3ccc(-c4ccncc4C)s3)c2)n1
InChIInChI=1S/C22H17N3O3S/c1-13-12-23-9-8-17(13)18-6-7-19(29-18)22(27)28-16-5-3-4-15(11-16)21-24-14(2)10-20(26)25-21/h3-12H,1-2H3,(H,24,25,26)
InChIKeyNAWLCMGAPGROSD-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.40
Rot. Bonds4

About [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate

[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate (PubChem CID 167971420) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate
PubChem CID167971420
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate
SMILESCc1cc(=O)[nH]c(-c2cccc(OC(=O)c3ccc(-c4ccncc4C)s3)c2)n1
InChIInChI=1S/C22H17N3O3S/c1-13-12-23-9-8-17(13)18-6-7-19(29-18)22(27)28-16-5-3-4-15(11-16)21-24-14(2)10-20(26)25-21/h3-12H,1-2H3,(H,24,25,26)
InChIKeyNAWLCMGAPGROSD-UHFFFAOYSA-N
XLogP4.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate?
The IUPAC name of [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate (CID 167971420) is [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate.
What is the SMILES notation for [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate?
The canonical SMILES for [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate is Cc1cc(=O)[nH]c(-c2cccc(OC(=O)c3ccc(-c4ccncc4C)s3)c2)n1.
What is the InChIKey of [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate?
The InChIKey is NAWLCMGAPGROSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-13-12-23-9-8-17(13)18-6-7-19(29-18)22(27)28-16-5-3-4-15(11-16)21-24-14(2)10-20(26)25-21/h3-12H,1-2H3,(H,24,25,26).
What are the key properties of [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate?
[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl] 5-(3-methyl-4-pyridinyl)thiophene-2-carboxylate is sourced from PubChem (CID 167971420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).