dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

C21H21N3O6S — CID 21009163

IUPACdimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc(C(=O)OC)c1
InChIInChI=1S/C21H21N3O6S/c1-10(2)30-21(27)16-11(3)15-17(22-9-23-18(15)31-16)24-14-7-12(19(25)28-4)6-13(8-14)20(26)29-5/h6-10H,1-5H3,(H,22,23,24)
InChIKeyRIILRFASWVMMHM-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.88
Rot. Bonds6

About dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 21009163) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
PubChem CID21009163
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Namedimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc(C(=O)OC)c1
InChIInChI=1S/C21H21N3O6S/c1-10(2)30-21(27)16-11(3)15-17(22-9-23-18(15)31-16)24-14-7-12(19(25)28-4)6-13(8-14)20(26)29-5/h6-10H,1-5H3,(H,22,23,24)
InChIKeyRIILRFASWVMMHM-UHFFFAOYSA-N
XLogP3.88
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011798
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
propan-2-yl 4-(2,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998744
propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010232
propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012642
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011370
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 82022279
propan-2-yl 5-methyl-4-[4-(pyridin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21009381

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (CID 21009163) is dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is RIILRFASWVMMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-10(2)30-21(27)16-11(3)15-17(22-9-23-18(15)31-16)24-14-7-12(19(25)28-4)6-13(8-14)20(26)29-5/h6-10H,1-5H3,(H,22,23,24).
What are the key properties of dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 443.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 21009163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).