phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate

C23H18N6O2S — CID 10252795

IUPACphenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate
SMILESCn1cnc(-c2cccc(NC(=O)Oc3ccccc3)c2)c1-c1cc2c(N)ncnc2s1
InChIInChI=1S/C23H18N6O2S/c1-29-13-27-19(20(29)18-11-17-21(24)25-12-26-22(17)32-18)14-6-5-7-15(10-14)28-23(30)31-16-8-3-2-4-9-16/h2-13H,1H3,(H,28,30)(H2,24,25,26)
InChIKeyAVCQDJJODLIYBB-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.95
Rot. Bonds4

About phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate

phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate (PubChem CID 10252795) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate
PubChem CID10252795
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Namephenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate
SMILESCn1cnc(-c2cccc(NC(=O)Oc3ccccc3)c2)c1-c1cc2c(N)ncnc2s1
InChIInChI=1S/C23H18N6O2S/c1-29-13-27-19(20(29)18-11-17-21(24)25-12-26-22(17)32-18)14-6-5-7-15(10-14)28-23(30)31-16-8-3-2-4-9-16/h2-13H,1H3,(H,28,30)(H2,24,25,26)
InChIKeyAVCQDJJODLIYBB-UHFFFAOYSA-N
XLogP4.95
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate (CID 10252795) is phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate is Cn1cnc(-c2cccc(NC(=O)Oc3ccccc3)c2)c1-c1cc2c(N)ncnc2s1.
What is the InChIKey of phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate?
The InChIKey is AVCQDJJODLIYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c1-29-13-27-19(20(29)18-11-17-21(24)25-12-26-22(17)32-18)14-6-5-7-15(10-14)28-23(30)31-16-8-3-2-4-9-16/h2-13H,1H3,(H,28,30)(H2,24,25,26).
What are the key properties of phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate?
phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate has a molecular weight of 442.50 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 10252795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).