N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide

C22H21N3O4S2 — CID 55496828

IUPACN,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCn2cnc3cc(-c4ccccc4)sc3c2=O)cc1
InChIInChI=1S/C22H21N3O4S2/c1-24(2)31(27,28)18-10-8-17(9-11-18)29-13-12-25-15-23-19-14-20(30-21(19)22(25)26)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3
InChIKeyOOYYJYGIYDCMHZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.45
Rot. Bonds7

About N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide

N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide (PubChem CID 55496828) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide
PubChem CID55496828
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCn2cnc3cc(-c4ccccc4)sc3c2=O)cc1
InChIInChI=1S/C22H21N3O4S2/c1-24(2)31(27,28)18-10-8-17(9-11-18)29-13-12-25-15-23-19-14-20(30-21(19)22(25)26)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3
InChIKeyOOYYJYGIYDCMHZ-UHFFFAOYSA-N
XLogP3.45
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide (CID 55496828) is N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(OCCn2cnc3cc(-c4ccccc4)sc3c2=O)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide?
The InChIKey is OOYYJYGIYDCMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-24(2)31(27,28)18-10-8-17(9-11-18)29-13-12-25-15-23-19-14-20(30-21(19)22(25)26)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide?
N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)ethoxy]benzenesulfonamide is sourced from PubChem (CID 55496828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).