N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide

C25H25N3O2S — CID 40842357

IUPACN-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCc1ccc(-c2c(C)sc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c23)cc1C
InChIInChI=1S/C25H25N3O2S/c1-16-10-11-20(12-17(16)2)22-18(3)31-24-23(22)25(30)28(15-26-24)14-21(29)27(4)13-19-8-6-5-7-9-19/h5-12,15H,13-14H2,1-4H3
InChIKeyGDLINRBWIGJGFJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.71
Rot. Bonds5

About N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide

N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 40842357) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
PubChem CID40842357
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCc1ccc(-c2c(C)sc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c23)cc1C
InChIInChI=1S/C25H25N3O2S/c1-16-10-11-20(12-17(16)2)22-18(3)31-24-23(22)25(30)28(15-26-24)14-21(29)27(4)13-19-8-6-5-7-9-19/h5-12,15H,13-14H2,1-4H3
InChIKeyGDLINRBWIGJGFJ-UHFFFAOYSA-N
XLogP4.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 9069897
N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24570965
N-butyl-N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7729459
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193253
5-(3,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 23408950
N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 7729488
3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
CID 24565153
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 30327522
N-benzyl-N-ethyl-2-(6-hydroxy-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 177088797
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
CID 40824148
N-benzyl-N-tert-butyl-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18195203
N-methyl-N-[(2-methylphenyl)methyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886099

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide (CID 40842357) is N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide is Cc1ccc(-c2c(C)sc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c23)cc1C.
What is the InChIKey of N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is GDLINRBWIGJGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-16-10-11-20(12-17(16)2)22-18(3)31-24-23(22)25(30)28(15-26-24)14-21(29)27(4)13-19-8-6-5-7-9-19/h5-12,15H,13-14H2,1-4H3.
What are the key properties of N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 431.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 40842357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).