N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine

C17H14ClN3S — CID 67890240

IUPACN-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(CC#Cc1ccc(Cl)cc1)Nc1ncnc2sccc12
InChIInChI=1S/C17H14ClN3S/c1-12(3-2-4-13-5-7-14(18)8-6-13)21-16-15-9-10-22-17(15)20-11-19-16/h5-12H,3H2,1H3,(H,19,20,21)
InChIKeyNKWDXWKOKHUJMU-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.59
Rot. Bonds3

About N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine

N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 67890240) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID67890240
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC NameN-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(CC#Cc1ccc(Cl)cc1)Nc1ncnc2sccc12
InChIInChI=1S/C17H14ClN3S/c1-12(3-2-4-13-5-7-14(18)8-6-13)21-16-15-9-10-22-17(15)20-11-19-16/h5-12H,3H2,1H3,(H,19,20,21)
InChIKeyNKWDXWKOKHUJMU-UHFFFAOYSA-N
XLogP4.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine (CID 67890240) is N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine is CC(CC#Cc1ccc(Cl)cc1)Nc1ncnc2sccc12.
What is the InChIKey of N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NKWDXWKOKHUJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S/c1-12(3-2-4-13-5-7-14(18)8-6-13)21-16-15-9-10-22-17(15)20-11-19-16/h5-12H,3H2,1H3,(H,19,20,21).
What are the key properties of N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine?
N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 327.84 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)pent-4-yn-2-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67890240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).