2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine

C15H11N3S2 — CID 62726751

IUPAC2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(SCC#Cc2ccccc2)nc2sccc12
InChIInChI=1S/C15H11N3S2/c16-13-12-8-10-19-14(12)18-15(17-13)20-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10H,9H2,(H2,16,17,18)
InChIKeyVTEJQGHBXAEJRV-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.42
Rot. Bonds2

About 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine

2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 62726751) has the molecular formula C15H11N3S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID62726751
Molecular FormulaC15H11N3S2
Molecular Weight297.41 g/mol
Exact Mass297.04
IUPAC Name2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(SCC#Cc2ccccc2)nc2sccc12
InChIInChI=1S/C15H11N3S2/c16-13-12-8-10-19-14(12)18-15(17-13)20-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10H,9H2,(H2,16,17,18)
InChIKeyVTEJQGHBXAEJRV-UHFFFAOYSA-N
XLogP3.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine (CID 62726751) is 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine is Nc1nc(SCC#Cc2ccccc2)nc2sccc12.
What is the InChIKey of 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VTEJQGHBXAEJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S2/c16-13-12-8-10-19-14(12)18-15(17-13)20-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10H,9H2,(H2,16,17,18).
What are the key properties of 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine?
2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 297.41 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-ynylsulfanyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 62726751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).