4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

C19H21N3O3S — CID 135857875

IUPAC4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-4-10-25-14-7-5-13(6-8-14)19(24)22(2)12-16-20-15-9-11-26-17(15)18(23)21-16/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,21,23)
InChIKeyFNNSGJMFBGVQJD-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.44
Rot. Bonds7

About 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 135857875) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID135857875
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-4-10-25-14-7-5-13(6-8-14)19(24)22(2)12-16-20-15-9-11-26-17(15)18(23)21-16/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,21,23)
InChIKeyFNNSGJMFBGVQJD-UHFFFAOYSA-N
XLogP3.44
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.44
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 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 135857875) is 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is CCCCOc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is FNNSGJMFBGVQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-4-10-25-14-7-5-13(6-8-14)19(24)22(2)12-16-20-15-9-11-26-17(15)18(23)21-16/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,21,23).
What are the key properties of 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 135857875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).