N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H14FN3O4S2 — CID 2123602

IUPACN-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H14FN3O4S2/c21-13-3-1-12(2-4-13)15-10-29-20-18(15)19(22-11-23-20)24-30(25,26)14-5-6-16-17(9-14)28-8-7-27-16/h1-6,9-11H,7-8H2,(H,22,23,24)
InChIKeyFBVJVMGLAZCAFI-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.07
Rot. Bonds4

About N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2123602) has the molecular formula C20H14FN3O4S2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2123602
Molecular FormulaC20H14FN3O4S2
Molecular Weight443.48 g/mol
Exact Mass443.04
IUPAC NameN-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H14FN3O4S2/c21-13-3-1-12(2-4-13)15-10-29-20-18(15)19(22-11-23-20)24-30(25,26)14-5-6-16-17(9-14)28-8-7-27-16/h1-6,9-11H,7-8H2,(H,22,23,24)
InChIKeyFBVJVMGLAZCAFI-UHFFFAOYSA-N
XLogP4.07
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635970
4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
CID 8894236
N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 8500598
5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010769
N-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60791769
N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233
N-(5-bromo-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60784344
N-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103943863
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
N-cyclopropyl-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9025411
[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid
CID 112501307
N-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 2527358

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2123602) is N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is FBVJVMGLAZCAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S2/c21-13-3-1-12(2-4-13)15-10-29-20-18(15)19(22-11-23-20)24-30(25,26)14-5-6-16-17(9-14)28-8-7-27-16/h1-6,9-11H,7-8H2,(H,22,23,24).
What are the key properties of N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 443.48 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2123602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).