N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

C26H39N3S2 — CID 4554048

IUPACN-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ncnc2scc(-c3cccs3)c12
InChIInChI=1S/C26H39N3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-25-24-22(23-17-16-19-30-23)20-31-26(24)29-21-28-25/h16-17,19-21H,2-15,18H2,1H3,(H,27,28,29)
InChIKeyFVOGJZGWPPLLQO-UHFFFAOYSA-N
MW457.75 g/mol
LogP9.31
Rot. Bonds17

About N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 4554048) has the molecular formula C26H39N3S2 and a molecular weight of 457.75 g/mol. Its IUPAC name is N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID4554048
Molecular FormulaC26H39N3S2
Molecular Weight457.75 g/mol
Exact Mass457.26
IUPAC NameN-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ncnc2scc(-c3cccs3)c12
InChIInChI=1S/C26H39N3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-25-24-22(23-17-16-19-30-23)20-31-26(24)29-21-28-25/h16-17,19-21H,2-15,18H2,1H3,(H,27,28,29)
InChIKeyFVOGJZGWPPLLQO-UHFFFAOYSA-N
XLogP9.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.75
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 4554048) is N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is CCCCCCCCCCCCCCCCNc1ncnc2scc(-c3cccs3)c12.
What is the InChIKey of N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FVOGJZGWPPLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-25-24-22(23-17-16-19-30-23)20-31-26(24)29-21-28-25/h16-17,19-21H,2-15,18H2,1H3,(H,27,28,29).
What are the key properties of N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 457.75 g/mol, XLogP of 9.31, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4554048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).