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

C21H24N4O5S2 — CID 2123600

IUPACN-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C
InChIInChI=1S/C21H24N4O5S2/c1-13-14(2)31-21-19(13)20(22-18(23-21)12-25-5-7-28-8-6-25)24-32(26,27)15-3-4-16-17(11-15)30-10-9-29-16/h3-4,11H,5-10,12H2,1-2H3,(H,22,23,24)
InChIKeyROBXXNXRKACQHQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.71
Rot. Bonds5

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

N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2123600) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2123600
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC NameN-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C
InChIInChI=1S/C21H24N4O5S2/c1-13-14(2)31-21-19(13)20(22-18(23-21)12-25-5-7-28-8-6-25)24-32(26,27)15-3-4-16-17(11-15)30-10-9-29-16/h3-4,11H,5-10,12H2,1-2H3,(H,22,23,24)
InChIKeyROBXXNXRKACQHQ-UHFFFAOYSA-N
XLogP2.71
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2123600) is N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C.
What is the InChIKey of N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ROBXXNXRKACQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-13-14(2)31-21-19(13)20(22-18(23-21)12-25-5-7-28-8-6-25)24-32(26,27)15-3-4-16-17(11-15)30-10-9-29-16/h3-4,11H,5-10,12H2,1-2H3,(H,22,23,24).
What are the key properties of N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 476.58 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2123600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).