2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide

C15H12IN3O2S — CID 55686742

IUPAC2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1cccc(C(=O)Nn2c(C)nc3sccc3c2=O)c1I
InChIInChI=1S/C15H12IN3O2S/c1-8-4-3-5-10(12(8)16)13(20)18-19-9(2)17-14-11(15(19)21)6-7-22-14/h3-7H,1-2H3,(H,18,20)
InChIKeyBHKPOQZHBGFIIX-UHFFFAOYSA-N
MW425.25 g/mol
LogP3.06
Rot. Bonds2

About 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide

2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 55686742) has the molecular formula C15H12IN3O2S and a molecular weight of 425.25 g/mol. Its IUPAC name is 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound Name2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
PubChem CID55686742
Molecular FormulaC15H12IN3O2S
Molecular Weight425.25 g/mol
Exact Mass424.97
IUPAC Name2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1cccc(C(=O)Nn2c(C)nc3sccc3c2=O)c1I
InChIInChI=1S/C15H12IN3O2S/c1-8-4-3-5-10(12(8)16)13(20)18-19-9(2)17-14-11(15(19)21)6-7-22-14/h3-7H,1-2H3,(H,18,20)
InChIKeyBHKPOQZHBGFIIX-UHFFFAOYSA-N
XLogP3.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The IUPAC name of 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide (CID 55686742) is 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide is Cc1cccc(C(=O)Nn2c(C)nc3sccc3c2=O)c1I.
What is the InChIKey of 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The InChIKey is BHKPOQZHBGFIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O2S/c1-8-4-3-5-10(12(8)16)13(20)18-19-9(2)17-14-11(15(19)21)6-7-22-14/h3-7H,1-2H3,(H,18,20).
What are the key properties of 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 425.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 55686742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).