2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine

C12H17N3O2S2 — CID 103180181

IUPAC2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCOCCCOCCSc1nc(N)c2ccsc2n1
InChIInChI=1S/C12H17N3O2S2/c1-16-4-2-5-17-6-8-19-12-14-10(13)9-3-7-18-11(9)15-12/h3,7H,2,4-6,8H2,1H3,(H2,13,14,15)
InChIKeyUWSXOPGNSBKGST-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.42
Rot. Bonds8

About 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine

2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 103180181) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID103180181
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCOCCCOCCSc1nc(N)c2ccsc2n1
InChIInChI=1S/C12H17N3O2S2/c1-16-4-2-5-17-6-8-19-12-14-10(13)9-3-7-18-11(9)15-12/h3,7H,2,4-6,8H2,1H3,(H2,13,14,15)
InChIKeyUWSXOPGNSBKGST-UHFFFAOYSA-N
XLogP2.42
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.42
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 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine (CID 103180181) is 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine is COCCCOCCSc1nc(N)c2ccsc2n1.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is UWSXOPGNSBKGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-16-4-2-5-17-6-8-19-12-14-10(13)9-3-7-18-11(9)15-12/h3,7H,2,4-6,8H2,1H3,(H2,13,14,15).
What are the key properties of 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine?
2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 299.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 103180181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).