ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C22H21N5O4S — CID 55413279

IUPACethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sc2ncn(C)c(=O)c2c1C
InChIInChI=1S/C22H21N5O4S/c1-5-31-22(30)16-12(3)24-13-8-6-7-9-14(13)25-18(16)26-19(28)17-11(2)15-20(32-17)23-10-27(4)21(15)29/h6-10,24H,5H2,1-4H3,(H,25,26,28)
InChIKeyZOUGQPVSPWVORD-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.03
Rot. Bonds3

About ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55413279) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55413279
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Nameethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sc2ncn(C)c(=O)c2c1C
InChIInChI=1S/C22H21N5O4S/c1-5-31-22(30)16-12(3)24-13-8-6-7-9-14(13)25-18(16)26-19(28)17-11(2)15-20(32-17)23-10-27(4)21(15)29/h6-10,24H,5H2,1-4H3,(H,25,26,28)
InChIKeyZOUGQPVSPWVORD-UHFFFAOYSA-N
XLogP3.03
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55755581
ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate
CID 55671284
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 71904405
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18106835
ethyl 4-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55770358
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55371049
3,5-dimethyl-4-oxo-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 34758951
N-[2-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55613008

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 55413279) is ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sc2ncn(C)c(=O)c2c1C.
What is the InChIKey of ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is ZOUGQPVSPWVORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-5-31-22(30)16-12(3)24-13-8-6-7-9-14(13)25-18(16)26-19(28)17-11(2)15-20(32-17)23-10-27(4)21(15)29/h6-10,24H,5H2,1-4H3,(H,25,26,28).
What are the key properties of ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 451.51 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55413279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).