N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

C13H17N3O3S2 — CID 167931389

IUPACN-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1csc2ncnc(NCCOC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C13H17N3O3S2/c1-9-6-20-13-11(9)12(15-8-16-13)14-3-4-19-10-2-5-21(17,18)7-10/h6,8,10H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyWRJAKJCRQDUBOE-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.62
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 167931389) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID167931389
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1csc2ncnc(NCCOC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C13H17N3O3S2/c1-9-6-20-13-11(9)12(15-8-16-13)14-3-4-19-10-2-5-21(17,18)7-10/h6,8,10H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyWRJAKJCRQDUBOE-UHFFFAOYSA-N
XLogP1.62
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine (CID 167931389) is N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine is Cc1csc2ncnc(NCCOC3CCS(=O)(=O)C3)c12.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WRJAKJCRQDUBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-9-6-20-13-11(9)12(15-8-16-13)14-3-4-19-10-2-5-21(17,18)7-10/h6,8,10H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 327.43 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167931389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).