3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H27ClN4O2S — CID 168844049

IUPAC3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNC1
InChIInChI=1S/C26H27ClN4O2S/c1-13-8-14(27)9-18(22(13)30-15-4-6-28-11-15)17-5-7-29-19-10-16(34-23(17)19)12-31-24(32)20-21(25(31)33)26(20,2)3/h5,7-10,15,20-21,28,30H,4,6,11-12H2,1-3H3
InChIKeyIIWOQWFUVFXMGN-UHFFFAOYSA-N
MW495.05 g/mol
LogP4.84
Rot. Bonds5

About 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844049) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID168844049
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNC1
InChIInChI=1S/C26H27ClN4O2S/c1-13-8-14(27)9-18(22(13)30-15-4-6-28-11-15)17-5-7-29-19-10-16(34-23(17)19)12-31-24(32)20-21(25(31)33)26(20,2)3/h5,7-10,15,20-21,28,30H,4,6,11-12H2,1-3H3
InChIKeyIIWOQWFUVFXMGN-UHFFFAOYSA-N
XLogP4.84
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844049) is 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNC1.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is IIWOQWFUVFXMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-13-8-14(27)9-18(22(13)30-15-4-6-28-11-15)17-5-7-29-19-10-16(34-23(17)19)12-31-24(32)20-21(25(31)33)26(20,2)3/h5,7-10,15,20-21,28,30H,4,6,11-12H2,1-3H3.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 495.05 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 168844049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).