N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C21H20N4O2S — CID 78559086

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)NC(C)(C#N)C4CC4)c(=O)c23)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-3-5-14(6-4-13)16-10-28-19-18(16)20(27)25(12-23-19)9-17(26)24-21(2,11-22)15-7-8-15/h3-6,10,12,15H,7-9H2,1-2H3,(H,24,26)
InChIKeyKFZSYQXPXRNWAK-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.24
Rot. Bonds5

About N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 78559086) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID78559086
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)NC(C)(C#N)C4CC4)c(=O)c23)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-3-5-14(6-4-13)16-10-28-19-18(16)20(27)25(12-23-19)9-17(26)24-21(2,11-22)15-7-8-15/h3-6,10,12,15H,7-9H2,1-2H3,(H,24,26)
InChIKeyKFZSYQXPXRNWAK-UHFFFAOYSA-N
XLogP3.24
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595363
N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4809147
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8573283
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 7629205
N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 26094001
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 38847802
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424883
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 78559086) is N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccc(-c2csc3ncn(CC(=O)NC(C)(C#N)C4CC4)c(=O)c23)cc1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is KFZSYQXPXRNWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-3-5-14(6-4-13)16-10-28-19-18(16)20(27)25(12-23-19)9-17(26)24-21(2,11-22)15-7-8-15/h3-6,10,12,15H,7-9H2,1-2H3,(H,24,26).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 78559086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).