N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide

C22H22N4O6S2 — CID 118617112

IUPACN-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide
SMILESCOCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4sccc4C)c3)cn2c1=O
InChIInChI=1S/C22H22N4O6S2/c1-14-6-9-33-22(14)34(28,29)25-17-10-16(11-24-20(17)31-3)15-4-5-19-23-12-18(32-8-7-30-2)21(27)26(19)13-15/h4-6,9-13,25H,7-8H2,1-3H3
InChIKeyYBTCKXVTRURBIJ-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.96
Rot. Bonds9

About N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide

N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide (PubChem CID 118617112) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide
PubChem CID118617112
Molecular FormulaC22H22N4O6S2
Molecular Weight502.57 g/mol
Exact Mass502.10
IUPAC NameN-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide
SMILESCOCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4sccc4C)c3)cn2c1=O
InChIInChI=1S/C22H22N4O6S2/c1-14-6-9-33-22(14)34(28,29)25-17-10-16(11-24-20(17)31-3)15-4-5-19-23-12-18(32-8-7-30-2)21(27)26(19)13-15/h4-6,9-13,25H,7-8H2,1-3H3
InChIKeyYBTCKXVTRURBIJ-UHFFFAOYSA-N
XLogP2.96
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide (CID 118617112) is N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide is COCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4sccc4C)c3)cn2c1=O.
What is the InChIKey of N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide?
The InChIKey is YBTCKXVTRURBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-14-6-9-33-22(14)34(28,29)25-17-10-16(11-24-20(17)31-3)15-4-5-19-23-12-18(32-8-7-30-2)21(27)26(19)13-15/h4-6,9-13,25H,7-8H2,1-3H3.
What are the key properties of N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide?
N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide has a molecular weight of 502.57 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide is sourced from PubChem (CID 118617112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).