ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H29N5O4S2 — CID 39110436

IUPACethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2c(CN(CC)CC)nc3sc(C)c(C)c3c2=O)nc1C
InChIInChI=1S/C22H29N5O4S2/c1-7-26(8-2)10-15-24-19-17(12(4)14(6)32-19)20(29)27(15)11-16(28)25-22-23-13(5)18(33-22)21(30)31-9-3/h7-11H2,1-6H3,(H,23,25,28)
InChIKeyWTAWICZFDINEJF-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.50
Rot. Bonds9

About ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39110436) has the molecular formula C22H29N5O4S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39110436
Molecular FormulaC22H29N5O4S2
Molecular Weight491.64 g/mol
Exact Mass491.17
IUPAC Nameethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2c(CN(CC)CC)nc3sc(C)c(C)c3c2=O)nc1C
InChIInChI=1S/C22H29N5O4S2/c1-7-26(8-2)10-15-24-19-17(12(4)14(6)32-19)20(29)27(15)11-16(28)25-22-23-13(5)18(33-22)21(30)31-9-3/h7-11H2,1-6H3,(H,23,25,28)
InChIKeyWTAWICZFDINEJF-UHFFFAOYSA-N
XLogP3.50
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 39110590
ethyl 4-methyl-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 6615144
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 28695254
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 17454576
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 28528656
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
2-(diethylaminomethyl)-5,6-dimethyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39110398
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
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 7662536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 39110436) is ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2c(CN(CC)CC)nc3sc(C)c(C)c3c2=O)nc1C.
What is the InChIKey of ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WTAWICZFDINEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S2/c1-7-26(8-2)10-15-24-19-17(12(4)14(6)32-19)20(29)27(15)11-16(28)25-22-23-13(5)18(33-22)21(30)31-9-3/h7-11H2,1-6H3,(H,23,25,28).
What are the key properties of ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 491.64 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39110436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).