4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C18H18N4O4S2 — CID 2100274

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C18H18N4O4S2/c23-28(24,13-1-2-15-16(11-13)26-9-8-25-15)22-6-4-21(5-7-22)17-14-3-10-27-18(14)20-12-19-17/h1-3,10-12H,4-9H2
InChIKeyQXIZHCZGPHGTBW-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.97
Rot. Bonds3

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 2100274) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID2100274
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C18H18N4O4S2/c23-28(24,13-1-2-15-16(11-13)26-9-8-25-15)22-6-4-21(5-7-22)17-14-3-10-27-18(14)20-12-19-17/h1-3,10-12H,4-9H2
InChIKeyQXIZHCZGPHGTBW-UHFFFAOYSA-N
XLogP1.97
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-4-piperidin-1-yl-thieno[2,3-d]pyrimidine
CID 2958647
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 4858520
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4-(4-propyl-1-piperazinyl)thieno[2,3-d]pyrimidine
CID 2951408
4-[4-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]sulfonylmorpholine
CID 2998493
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 3457853
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 16307765
4-[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 2912676
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidine
CID 2913118
[5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-thieno[2,3-d]pyrimidin-4-yl]-diethyl-amine
CID 2960716
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
4-(4-Ethenylsulfonylpiperazin-1-yl)-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 164618747
4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine
CID 1187074

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 2100274) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is QXIZHCZGPHGTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c23-28(24,13-1-2-15-16(11-13)26-9-8-25-15)22-6-4-21(5-7-22)17-14-3-10-27-18(14)20-12-19-17/h1-3,10-12H,4-9H2.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 418.50 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2100274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).