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

C19H21N3O2S — CID 135857897

IUPAC4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCCCCc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H21N3O2S/c1-3-4-5-13-6-8-14(9-7-13)19(24)22(2)12-16-20-15-10-11-25-17(15)18(23)21-16/h6-11H,3-5,12H2,1-2H3,(H,20,21,23)
InChIKeyICRHAHBKKIGWRW-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.60
Rot. Bonds6

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

4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 135857897) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID135857897
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCCCCc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H21N3O2S/c1-3-4-5-13-6-8-14(9-7-13)19(24)22(2)12-16-20-15-10-11-25-17(15)18(23)21-16/h6-11H,3-5,12H2,1-2H3,(H,20,21,23)
InChIKeyICRHAHBKKIGWRW-UHFFFAOYSA-N
XLogP3.60
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 135857897) is 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is CCCCc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is ICRHAHBKKIGWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-4-5-13-6-8-14(9-7-13)19(24)22(2)12-16-20-15-10-11-25-17(15)18(23)21-16/h6-11H,3-5,12H2,1-2H3,(H,20,21,23).
What are the key properties of 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 355.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 135857897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).