2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide

C17H17N3OS2 — CID 39158874

IUPAC2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide
SMILESCCc1cc2c(=O)n(CC(N)=S)c(Cc3ccccc3)nc2s1
InChIInChI=1S/C17H17N3OS2/c1-2-12-9-13-16(23-12)19-15(8-11-6-4-3-5-7-11)20(17(13)21)10-14(18)22/h3-7,9H,2,8,10H2,1H3,(H2,18,22)
InChIKeyPDHPENGOIUCYFQ-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.90
Rot. Bonds5

About 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide

2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide (PubChem CID 39158874) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide
PubChem CID39158874
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide
SMILESCCc1cc2c(=O)n(CC(N)=S)c(Cc3ccccc3)nc2s1
InChIInChI=1S/C17H17N3OS2/c1-2-12-9-13-16(23-12)19-15(8-11-6-4-3-5-7-11)20(17(13)21)10-14(18)22/h3-7,9H,2,8,10H2,1H3,(H2,18,22)
InChIKeyPDHPENGOIUCYFQ-UHFFFAOYSA-N
XLogP2.90
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.90
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

2-(6-ethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 39158848
3-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 6421611
3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900345
3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 110832740
6-ethyl-2-(2-hydroxyethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 17446128
ethyl 3-[(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 28692467
2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 39158813
6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 86970568
6-ethyl-3-(3-oxobutyl)-2-propylthieno[2,3-d]pyrimidin-4-one
CID 110832674
2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28692091
5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895870
N-benzyl-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 733717

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide?
The IUPAC name of 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide (CID 39158874) is 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide.
What is the SMILES notation for 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide?
The canonical SMILES for 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide is CCc1cc2c(=O)n(CC(N)=S)c(Cc3ccccc3)nc2s1.
What is the InChIKey of 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide?
The InChIKey is PDHPENGOIUCYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-2-12-9-13-16(23-12)19-15(8-11-6-4-3-5-7-11)20(17(13)21)10-14(18)22/h3-7,9H,2,8,10H2,1H3,(H2,18,22).
What are the key properties of 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide?
2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide has a molecular weight of 343.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide is sourced from PubChem (CID 39158874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).