ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H21N5O5S2 — CID 21010194

IUPACethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1C
InChIInChI=1S/C21H21N5O5S2/c1-5-30-21(27)17-12(3)16-18(22-10-23-20(16)32-17)24-14-6-8-15(9-7-14)33(28,29)26-19-11(2)13(4)25-31-19/h6-10,26H,5H2,1-4H3,(H,22,23,24)
InChIKeyIRXBELRUXRRYMC-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.33
Rot. Bonds7

About ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21010194) has the molecular formula C21H21N5O5S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21010194
Molecular FormulaC21H21N5O5S2
Molecular Weight487.56 g/mol
Exact Mass487.10
IUPAC Nameethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1C
InChIInChI=1S/C21H21N5O5S2/c1-5-30-21(27)17-12(3)16-18(22-10-23-20(16)32-17)24-14-6-8-15(9-7-14)33(28,29)26-19-11(2)13(4)25-31-19/h6-10,26H,5H2,1-4H3,(H,22,23,24)
InChIKeyIRXBELRUXRRYMC-UHFFFAOYSA-N
XLogP4.33
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010214
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011370
methyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011133
propan-2-yl 5-methyl-4-[4-(pyridin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21009381
ethyl N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamate
CID 841728
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 21010204
diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate
CID 118371994
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21010194) is ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1C.
What is the InChIKey of ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IRXBELRUXRRYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S2/c1-5-30-21(27)17-12(3)16-18(22-10-23-20(16)32-17)24-14-6-8-15(9-7-14)33(28,29)26-19-11(2)13(4)25-31-19/h6-10,26H,5H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21010194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).