4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide

C14H17N3O3S2 — CID 138050750

IUPAC4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide
SMILESO=S1(=O)CCC2(CC1)CN(c1ncnc3ccsc13)CCO2
InChIInChI=1S/C14H17N3O3S2/c18-22(19)7-2-14(3-8-22)9-17(4-5-20-14)13-12-11(1-6-21-12)15-10-16-13/h1,6,10H,2-5,7-9H2
InChIKeyHDEMCBDAFDFIPH-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.48
Rot. Bonds1

About 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide

4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide (PubChem CID 138050750) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide.

Molecular Properties

Compound Name4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide
PubChem CID138050750
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide
SMILESO=S1(=O)CCC2(CC1)CN(c1ncnc3ccsc13)CCO2
InChIInChI=1S/C14H17N3O3S2/c18-22(19)7-2-14(3-8-22)9-17(4-5-20-14)13-12-11(1-6-21-12)15-10-16-13/h1,6,10H,2-5,7-9H2
InChIKeyHDEMCBDAFDFIPH-UHFFFAOYSA-N
XLogP1.48
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-8-thieno[3,2-d]pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one
CID 136536885
3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63147377
(3R)-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 97310494
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[3,2-d]pyrimidine
CID 24607532
(6S)-1,10-dimethyl-4-thieno[3,2-d]pyrimidin-4-yl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97201141
4-[2-methyl-6-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]morpholine
CID 155981619
(2-thieno[3,2-d]pyrimidin-4-yl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl)methanol
CID 163343509
2,6-dimethyl-4-thieno[3,2-d]pyrimidin-4-ylmorpholine
CID 2807675
4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
CID 56872373
2-[[(2R)-oxolan-2-yl]methyl]-9-thieno[3,2-d]pyrimidin-4-yl-2,9-diazaspiro[5.5]undecan-3-one
CID 97117161
1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-amine;dihydrochloride
CID 146077996
4-[4-(oxolan-2-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine
CID 136534406

Frequently Asked Questions

What is the IUPAC name of 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide?
The IUPAC name of 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide (CID 138050750) is 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide.
What is the SMILES notation for 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide?
The canonical SMILES for 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide is O=S1(=O)CCC2(CC1)CN(c1ncnc3ccsc13)CCO2.
What is the InChIKey of 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide?
The InChIKey is HDEMCBDAFDFIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c18-22(19)7-2-14(3-8-22)9-17(4-5-20-14)13-12-11(1-6-21-12)15-10-16-13/h1,6,10H,2-5,7-9H2.
What are the key properties of 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide?
4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide has a molecular weight of 339.44 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thieno[3,2-d]pyrimidin-4-yl-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9,9-dioxide is sourced from PubChem (CID 138050750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).