2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C14H21N3O3S2 — CID 176866330

IUPAC2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCC1(Nc2nc(C(C)(C)C)nc3c2S(=O)CC3)CS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S2/c1-13(2,3)12-15-9-5-6-21(18)10(9)11(16-12)17-14(4)7-22(19,20)8-14/h5-8H2,1-4H3,(H,15,16,17)
InChIKeyQMCILGBSPHDNNS-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.04
Rot. Bonds2

About 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 176866330) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID176866330
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCC1(Nc2nc(C(C)(C)C)nc3c2S(=O)CC3)CS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S2/c1-13(2,3)12-15-9-5-6-21(18)10(9)11(16-12)17-14(4)7-22(19,20)8-14/h5-8H2,1-4H3,(H,15,16,17)
InChIKeyQMCILGBSPHDNNS-UHFFFAOYSA-N
XLogP1.04
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 176866330) is 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CC1(Nc2nc(C(C)(C)C)nc3c2S(=O)CC3)CS(=O)(=O)C1.
What is the InChIKey of 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is QMCILGBSPHDNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-13(2,3)12-15-9-5-6-21(18)10(9)11(16-12)17-14(4)7-22(19,20)8-14/h5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 343.47 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 176866330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).