N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C22H19N3O2S — CID 46472587

IUPACN-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1ccc(C(NC(=O)c2cnc3ccccn3c2=O)c2cccs2)cc1
InChIInChI=1S/C22H19N3O2S/c1-2-15-8-10-16(11-9-15)20(18-6-5-13-28-18)24-21(26)17-14-23-19-7-3-4-12-25(19)22(17)27/h3-14,20H,2H2,1H3,(H,24,26)
InChIKeyPRHAOBGUHVGFBC-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.84
Rot. Bonds5

About N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 46472587) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID46472587
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1ccc(C(NC(=O)c2cnc3ccccn3c2=O)c2cccs2)cc1
InChIInChI=1S/C22H19N3O2S/c1-2-15-8-10-16(11-9-15)20(18-6-5-13-28-18)24-21(26)17-14-23-19-7-3-4-12-25(19)22(17)27/h3-14,20H,2H2,1H3,(H,24,26)
InChIKeyPRHAOBGUHVGFBC-UHFFFAOYSA-N
XLogP3.84
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 46472587) is N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is CCc1ccc(C(NC(=O)c2cnc3ccccn3c2=O)c2cccs2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is PRHAOBGUHVGFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-15-8-10-16(11-9-15)20(18-6-5-13-28-18)24-21(26)17-14-23-19-7-3-4-12-25(19)22(17)27/h3-14,20H,2H2,1H3,(H,24,26).
What are the key properties of N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 46472587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).