3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C31H30ClN3O3S — CID 175740343

IUPAC3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6occ(CC=CC7CCNCC7)c56)c4s3)C(=O)C21
InChIInChI=1S/C31H30ClN3O3S/c1-31(2)26-27(31)30(37)35(29(26)36)15-20-14-23-28(39-20)21(8-11-34-23)22-12-19(32)13-24-25(22)18(16-38-24)5-3-4-17-6-9-33-10-7-17/h3-4,8,11-14,16-17,26-27,33H,5-7,9-10,15H2,1-2H3
InChIKeyUSRYHJBCQODAQD-UHFFFAOYSA-N
MW560.12 g/mol
LogP6.60
Rot. Bonds6

About 3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 175740343) has the molecular formula C31H30ClN3O3S and a molecular weight of 560.12 g/mol. Its IUPAC name is 3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]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-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID175740343
Molecular FormulaC31H30ClN3O3S
Molecular Weight560.12 g/mol
Exact Mass559.17
IUPAC Name3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6occ(CC=CC7CCNCC7)c56)c4s3)C(=O)C21
InChIInChI=1S/C31H30ClN3O3S/c1-31(2)26-27(31)30(37)35(29(26)36)15-20-14-23-28(39-20)21(8-11-34-23)22-12-19(32)13-24-25(22)18(16-38-24)5-3-4-17-6-9-33-10-7-17/h3-4,8,11-14,16-17,26-27,33H,5-7,9-10,15H2,1-2H3
InChIKeyUSRYHJBCQODAQD-UHFFFAOYSA-N
XLogP6.60
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.12
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]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-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 175740343) is 3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]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-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]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-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6occ(CC=CC7CCNCC7)c56)c4s3)C(=O)C21.
What is the InChIKey of 3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is USRYHJBCQODAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O3S/c1-31(2)26-27(31)30(37)35(29(26)36)15-20-14-23-28(39-20)21(8-11-34-23)22-12-19(32)13-24-25(22)18(16-38-24)5-3-4-17-6-9-33-10-7-17/h3-4,8,11-14,16-17,26-27,33H,5-7,9-10,15H2,1-2H3.
What are the key properties of 3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]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 560.12 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[6-chloro-3-(3-piperidin-4-ylprop-2-enyl)-1-benzofuran-4-yl]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 175740343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).