ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

C24H28N4O4S — CID 39110590

IUPACethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(CN3CCCC3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C24H28N4O4S/c1-4-32-24(31)17-7-9-18(10-8-17)25-20(29)14-28-19(13-27-11-5-6-12-27)26-22-21(23(28)30)15(2)16(3)33-22/h7-10H,4-6,11-14H2,1-3H3,(H,25,29)
InChIKeyMCCVYMLKZVIBFH-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.49
Rot. Bonds7

About ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 39110590) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID39110590
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Nameethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(CN3CCCC3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C24H28N4O4S/c1-4-32-24(31)17-7-9-18(10-8-17)25-20(29)14-28-19(13-27-11-5-6-12-27)26-22-21(23(28)30)15(2)16(3)33-22/h7-10H,4-6,11-14H2,1-3H3,(H,25,29)
InChIKeyMCCVYMLKZVIBFH-UHFFFAOYSA-N
XLogP3.49
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 39110468
N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 39110764
propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 39111553
2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 39112266
butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 39111542
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39111408
diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 23410422
5,6-dimethyl-3-propyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112036
N-(3-chloro-4-methoxyphenyl)-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 23409475
N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410121
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737
N-(4-cyanophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39159271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 39110590) is ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(CN3CCCC3)nc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is MCCVYMLKZVIBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-4-32-24(31)17-7-9-18(10-8-17)25-20(29)14-28-19(13-27-11-5-6-12-27)26-22-21(23(28)30)15(2)16(3)33-22/h7-10H,4-6,11-14H2,1-3H3,(H,25,29).
What are the key properties of ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 468.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 39110590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).