2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide

C17H17N3OS2 — CID 39158780

IUPAC2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
SMILESCc1ccc(-c2csc3nc(C)n(CC(N)=S)c(=O)c23)c(C)c1
InChIInChI=1S/C17H17N3OS2/c1-9-4-5-12(10(2)6-9)13-8-23-16-15(13)17(21)20(7-14(18)22)11(3)19-16/h4-6,8H,7H2,1-3H3,(H2,18,22)
InChIKeyUALKEDGJMFBMEI-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.34
Rot. Bonds3

About 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide

2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide (PubChem CID 39158780) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide.

Molecular Properties

Compound Name2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
PubChem CID39158780
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
SMILESCc1ccc(-c2csc3nc(C)n(CC(N)=S)c(=O)c23)c(C)c1
InChIInChI=1S/C17H17N3OS2/c1-9-4-5-12(10(2)6-9)13-8-23-16-15(13)17(21)20(7-14(18)22)11(3)19-16/h4-6,8H,7H2,1-3H3,(H2,18,22)
InChIKeyUALKEDGJMFBMEI-UHFFFAOYSA-N
XLogP3.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832799
2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 2513473
2-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)ethanethioamide
CID 39158729
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710352
4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897267
5-(2,4-dimethylphenyl)-2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868331
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile
CID 110832802
2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 7710326
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide?
The IUPAC name of 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide (CID 39158780) is 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide.
What is the SMILES notation for 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide?
The canonical SMILES for 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide is Cc1ccc(-c2csc3nc(C)n(CC(N)=S)c(=O)c23)c(C)c1.
What is the InChIKey of 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide?
The InChIKey is UALKEDGJMFBMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-9-4-5-12(10(2)6-9)13-8-23-16-15(13)17(21)20(7-14(18)22)11(3)19-16/h4-6,8H,7H2,1-3H3,(H2,18,22).
What are the key properties of 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide?
2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide has a molecular weight of 343.48 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide is sourced from PubChem (CID 39158780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).