(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H25N5O2S — CID 171991957

IUPAC(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@@H]2C[C@@H](CN(c3ncnc4ccsc34)C2)[C@@H]2CCCC(=O)N21)N1CC=CC1
InChIInChI=1S/C22H25N5O2S/c28-18-5-3-4-17-14-10-15(19(27(17)18)22(29)25-7-1-2-8-25)12-26(11-14)21-20-16(6-9-30-20)23-13-24-21/h1-2,6,9,13-15,17,19H,3-5,7-8,10-12H2/t14-,15+,17-,19+/m0/s1
InChIKeyMPGXZVMWFPGDSR-JHDROBOHSA-N
MW423.54 g/mol
LogP2.30
Rot. Bonds2

About (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171991957) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171991957
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@@H]2C[C@@H](CN(c3ncnc4ccsc34)C2)[C@@H]2CCCC(=O)N21)N1CC=CC1
InChIInChI=1S/C22H25N5O2S/c28-18-5-3-4-17-14-10-15(19(27(17)18)22(29)25-7-1-2-8-25)12-26(11-14)21-20-16(6-9-30-20)23-13-24-21/h1-2,6,9,13-15,17,19H,3-5,7-8,10-12H2/t14-,15+,17-,19+/m0/s1
InChIKeyMPGXZVMWFPGDSR-JHDROBOHSA-N
XLogP2.30
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171991957) is (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C([C@H]1[C@@H]2C[C@@H](CN(c3ncnc4ccsc34)C2)[C@@H]2CCCC(=O)N21)N1CC=CC1.
What is the InChIKey of (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is MPGXZVMWFPGDSR-JHDROBOHSA-N. The full InChI is InChI=1S/C22H25N5O2S/c28-18-5-3-4-17-14-10-15(19(27(17)18)22(29)25-7-1-2-8-25)12-26(11-14)21-20-16(6-9-30-20)23-13-24-21/h1-2,6,9,13-15,17,19H,3-5,7-8,10-12H2/t14-,15+,17-,19+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 423.54 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171991957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).