3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide

C20H22N4O3S — CID 24565153

IUPAC3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
SMILESCc1sc2ncn(CC(=O)N(CCC(N)=O)Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O3S/c1-13-14(2)28-19-18(13)20(27)24(12-22-19)11-17(26)23(9-8-16(21)25)10-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H2,21,25)
InChIKeyRPCWDYITMWNDCO-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.98
Rot. Bonds7

About 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide

3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide (PubChem CID 24565153) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
PubChem CID24565153
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
SMILESCc1sc2ncn(CC(=O)N(CCC(N)=O)Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O3S/c1-13-14(2)28-19-18(13)20(27)24(12-22-19)11-17(26)23(9-8-16(21)25)10-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H2,21,25)
InChIKeyRPCWDYITMWNDCO-UHFFFAOYSA-N
XLogP1.98
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-2-(6-hydroxy-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 177088797
N-benzyl-N-tert-butyl-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18195203
N-benzyl-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-pyridin-2-ylacetamide
CID 17471291
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8576675
N-[(3,4-dimethoxyphenyl)methyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethylacetamide
CID 8576731
N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 30833582
N-benzyl-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 40842357
N-[(5-chlorothiophen-2-yl)methyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethylacetamide
CID 8576710
ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18076346
N-butyl-N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7729459
N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 9069897
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904979

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide (CID 24565153) is 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide is Cc1sc2ncn(CC(=O)N(CCC(N)=O)Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide?
The InChIKey is RPCWDYITMWNDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-14(2)28-19-18(13)20(27)24(12-22-19)11-17(26)23(9-8-16(21)25)10-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H2,21,25).
What are the key properties of 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide?
3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide has a molecular weight of 398.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 24565153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).