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

C15H12ClN3O2S — CID 135887295

IUPAC3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O2S/c1-19(15(21)9-3-2-4-10(16)7-9)8-12-17-11-5-6-22-13(11)14(20)18-12/h2-7H,8H2,1H3,(H,17,18,20)
InChIKeyINHCLNZZIZFGJS-UHFFFAOYSA-N
MW333.80 g/mol
LogP2.91
Rot. Bonds3

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

3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 135887295) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID135887295
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O2S/c1-19(15(21)9-3-2-4-10(16)7-9)8-12-17-11-5-6-22-13(11)14(20)18-12/h2-7H,8H2,1H3,(H,17,18,20)
InChIKeyINHCLNZZIZFGJS-UHFFFAOYSA-N
XLogP2.91
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 135887295) is 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is INHCLNZZIZFGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-19(15(21)9-3-2-4-10(16)7-9)8-12-17-11-5-6-22-13(11)14(20)18-12/h2-7H,8H2,1H3,(H,17,18,20).
What are the key properties of 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 333.80 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 135887295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).