N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide

C23H21N3O2S — CID 45498400

IUPACN-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3c(-c4ccc(C)cc4)csc3c2=O)cc1
InChIInChI=1S/C23H21N3O2S/c1-15-3-7-17(8-4-15)11-24-20(27)12-26-14-25-21-19(13-29-22(21)23(26)28)18-9-5-16(2)6-10-18/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)
InChIKeyJDQKLBJADUVPRZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.06
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide

N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide (PubChem CID 45498400) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
PubChem CID45498400
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3c(-c4ccc(C)cc4)csc3c2=O)cc1
InChIInChI=1S/C23H21N3O2S/c1-15-3-7-17(8-4-15)11-24-20(27)12-26-14-25-21-19(13-29-22(21)23(26)28)18-9-5-16(2)6-10-18/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)
InChIKeyJDQKLBJADUVPRZ-UHFFFAOYSA-N
XLogP4.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide (CID 45498400) is N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide is Cc1ccc(CNC(=O)Cn2cnc3c(-c4ccc(C)cc4)csc3c2=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The InChIKey is JDQKLBJADUVPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-3-7-17(8-4-15)11-24-20(27)12-26-14-25-21-19(13-29-22(21)23(26)28)18-9-5-16(2)6-10-18/h3-10,13-14H,11-12H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide?
N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide has a molecular weight of 403.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 45498400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).