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

C23H25N5O5S2 — CID 118613278

IUPACN-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide
SMILESCOc1ncc(-c2ccc3ncc(OCCN(C)C)c(=O)n3c2)cc1NS(=O)(=O)c1sccc1C
InChIInChI=1S/C23H25N5O5S2/c1-15-7-10-34-23(15)35(30,31)26-18-11-17(12-25-21(18)32-4)16-5-6-20-24-13-19(22(29)28(20)14-16)33-9-8-27(2)3/h5-7,10-14,26H,8-9H2,1-4H3
InChIKeyKTZLHOMOOLBSQZ-UHFFFAOYSA-N
MW515.62 g/mol
LogP2.88
Rot. Bonds9

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

N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide (PubChem CID 118613278) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide
PubChem CID118613278
Molecular FormulaC23H25N5O5S2
Molecular Weight515.62 g/mol
Exact Mass515.13
IUPAC NameN-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide
SMILESCOc1ncc(-c2ccc3ncc(OCCN(C)C)c(=O)n3c2)cc1NS(=O)(=O)c1sccc1C
InChIInChI=1S/C23H25N5O5S2/c1-15-7-10-34-23(15)35(30,31)26-18-11-17(12-25-21(18)32-4)16-5-6-20-24-13-19(22(29)28(20)14-16)33-9-8-27(2)3/h5-7,10-14,26H,8-9H2,1-4H3
InChIKeyKTZLHOMOOLBSQZ-UHFFFAOYSA-N
XLogP2.88
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide?
The IUPAC name of N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide (CID 118613278) is N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide is COc1ncc(-c2ccc3ncc(OCCN(C)C)c(=O)n3c2)cc1NS(=O)(=O)c1sccc1C.
What is the InChIKey of N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide?
The InChIKey is KTZLHOMOOLBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-15-7-10-34-23(15)35(30,31)26-18-11-17(12-25-21(18)32-4)16-5-6-20-24-13-19(22(29)28(20)14-16)33-9-8-27(2)3/h5-7,10-14,26H,8-9H2,1-4H3.
What are the key properties of N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide?
N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide has a molecular weight of 515.62 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-3-methylthiophene-2-sulfonamide is sourced from PubChem (CID 118613278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).