3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole

C28H35N5O2S2 — CID 167511292

IUPAC3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole
SMILESCc1c([C@@H]2C[C@@H]3C[C@H]2CN3CCS(C)(=O)=O)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIInChI=1S/C28H35N5O2S2/c1-15(2)23-24-16(3)26(21-11-18-10-17(21)12-32(18)8-9-37(4,34)35)36-28(24)31-25(23)22-13-33-27(29-14-30-33)20-7-5-6-19(20)22/h13-15,17-18,21,31H,5-12H2,1-4H3/t17-,18-,21+/m0/s1
InChIKeyGMLPAPHMKHZBJP-BBTUJRGHSA-N
MW537.76 g/mol
LogP5.08
Rot. Bonds6

About 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole

3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole (PubChem CID 167511292) has the molecular formula C28H35N5O2S2 and a molecular weight of 537.76 g/mol. Its IUPAC name is 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole.

Molecular Properties

Compound Name3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole
PubChem CID167511292
Molecular FormulaC28H35N5O2S2
Molecular Weight537.76 g/mol
Exact Mass537.22
IUPAC Name3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole
SMILESCc1c([C@@H]2C[C@@H]3C[C@H]2CN3CCS(C)(=O)=O)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIInChI=1S/C28H35N5O2S2/c1-15(2)23-24-16(3)26(21-11-18-10-17(21)12-32(18)8-9-37(4,34)35)36-28(24)31-25(23)22-13-33-27(29-14-30-33)20-7-5-6-19(20)22/h13-15,17-18,21,31H,5-12H2,1-4H3/t17-,18-,21+/m0/s1
InChIKeyGMLPAPHMKHZBJP-BBTUJRGHSA-N
XLogP5.08
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole?
The IUPAC name of 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole (CID 167511292) is 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole.
What is the SMILES notation for 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole?
The canonical SMILES for 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole is Cc1c([C@@H]2C[C@@H]3C[C@H]2CN3CCS(C)(=O)=O)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12.
What is the InChIKey of 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole?
The InChIKey is GMLPAPHMKHZBJP-BBTUJRGHSA-N. The full InChI is InChI=1S/C28H35N5O2S2/c1-15(2)23-24-16(3)26(21-11-18-10-17(21)12-32(18)8-9-37(4,34)35)36-28(24)31-25(23)22-13-33-27(29-14-30-33)20-7-5-6-19(20)22/h13-15,17-18,21,31H,5-12H2,1-4H3/t17-,18-,21+/m0/s1.
What are the key properties of 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole?
3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole has a molecular weight of 537.76 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1S,4R,5R)-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole is sourced from PubChem (CID 167511292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).