[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate

C23H29N5O6S2 — CID 150544963

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1
InChIInChI=1S/C23H29N5O6S2/c1-24-36(31,32)18-5-3-15(4-6-18)22(29)34-17-13-28(14-17)23-25-19-9-12-35(30)20(19)21(26-23)27(2)16-7-10-33-11-8-16/h3-6,16-17,24H,7-14H2,1-2H3
InChIKeyIGRBEORUKZIWPE-UHFFFAOYSA-N
MW535.65 g/mol
LogP0.71
Rot. Bonds7

About [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate (PubChem CID 150544963) has the molecular formula C23H29N5O6S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate
PubChem CID150544963
Molecular FormulaC23H29N5O6S2
Molecular Weight535.65 g/mol
Exact Mass535.16
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1
InChIInChI=1S/C23H29N5O6S2/c1-24-36(31,32)18-5-3-15(4-6-18)22(29)34-17-13-28(14-17)23-25-19-9-12-35(30)20(19)21(26-23)27(2)16-7-10-33-11-8-16/h3-6,16-17,24H,7-14H2,1-2H3
InChIKeyIGRBEORUKZIWPE-UHFFFAOYSA-N
XLogP0.71
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 150437764
CID 150437764
CID 151679801
CID 151679801
CID 138490427
CID 138490427
CID 149633166
CID 149633166
CID 150036018
CID 150036018
CID 150047487
CID 150047487
CID 150468821
CID 150468821
CID 150931618
CID 150931618
CID 151013058
CID 151013058
CID 151151231
CID 151151231
CID 151176569
CID 151176569
CID 151302458
CID 151302458

Frequently Asked Questions

What is the IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate?
The IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate (CID 150544963) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1.
What is the InChIKey of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate?
The InChIKey is IGRBEORUKZIWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6S2/c1-24-36(31,32)18-5-3-15(4-6-18)22(29)34-17-13-28(14-17)23-25-19-9-12-35(30)20(19)21(26-23)27(2)16-7-10-33-11-8-16/h3-6,16-17,24H,7-14H2,1-2H3.
What are the key properties of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate has a molecular weight of 535.65 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 150544963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).