4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide

C16H14N4O2S2 — CID 4881718

IUPAC4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide
SMILESCC(Sc1ncnc2sccc12)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H14N4O2S2/c1-9(24-16-12-6-7-23-15(12)18-8-19-16)14(22)20-11-4-2-10(3-5-11)13(17)21/h2-9H,1H3,(H2,17,21)(H,20,22)
InChIKeyUUKRBCAYAULAGO-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.91
Rot. Bonds5

About 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide

4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide (PubChem CID 4881718) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide.

Molecular Properties

Compound Name4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide
PubChem CID4881718
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide
SMILESCC(Sc1ncnc2sccc12)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H14N4O2S2/c1-9(24-16-12-6-7-23-15(12)18-8-19-16)14(22)20-11-4-2-10(3-5-11)13(17)21/h2-9H,1H3,(H2,17,21)(H,20,22)
InChIKeyUUKRBCAYAULAGO-UHFFFAOYSA-N
XLogP2.91
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide?
The IUPAC name of 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide (CID 4881718) is 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide.
What is the SMILES notation for 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide?
The canonical SMILES for 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide is CC(Sc1ncnc2sccc12)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide?
The InChIKey is UUKRBCAYAULAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-9(24-16-12-6-7-23-15(12)18-8-19-16)14(22)20-11-4-2-10(3-5-11)13(17)21/h2-9H,1H3,(H2,17,21)(H,20,22).
What are the key properties of 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide?
4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide has a molecular weight of 358.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide is sourced from PubChem (CID 4881718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).