N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C20H22N4O3S — CID 8635053

IUPACN-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C20H22N4O3S/c1-4-12(2)22-20(27)23-15(25)10-24-11-21-18-17(19(24)26)16(13(3)28-18)14-8-6-5-7-9-14/h5-9,11-12H,4,10H2,1-3H3,(H2,22,23,25,27)/t12-/m0/s1
InChIKeyCBVORDRGNSWEBR-LBPRGKRZSA-N
MW398.49 g/mol
LogP3.06
Rot. Bonds5

About N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 8635053) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID8635053
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C20H22N4O3S/c1-4-12(2)22-20(27)23-15(25)10-24-11-21-18-17(19(24)26)16(13(3)28-18)14-8-6-5-7-9-14/h5-9,11-12H,4,10H2,1-3H3,(H2,22,23,25,27)/t12-/m0/s1
InChIKeyCBVORDRGNSWEBR-LBPRGKRZSA-N
XLogP3.06
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 7456738
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 7732059
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-prop-2-enylacetamide
CID 35792847
[(2S)-butan-2-yl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7697182
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8635041
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193253
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 40588513
N-butan-2-yl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 3436413
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 40824576
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 8635053) is N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is CC[C@H](C)NC(=O)NC(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O.
What is the InChIKey of N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is CBVORDRGNSWEBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-12(2)22-20(27)23-15(25)10-24-11-21-18-17(19(24)26)16(13(3)28-18)14-8-6-5-7-9-14/h5-9,11-12H,4,10H2,1-3H3,(H2,22,23,25,27)/t12-/m0/s1.
What are the key properties of N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 8635053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).