(7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide

C24H40B2N2O5S — CID 164680015

IUPAC(7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
SMILESCCN(CC)C(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)sc2[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H40B2N2O5S/c1-11-27(12-2)20(29)28-14-13-16-15-17(25-30-21(3,4)22(5,6)31-25)34-18(16)19(28)26-32-23(7,8)24(9,10)33-26/h15,19H,11-14H2,1-10H3/t19-/m0/s1
InChIKeyAADPGBUABLOYBH-IBGZPJMESA-N
MW490.28 g/mol
LogP4.04
Rot. Bonds4

About (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide

(7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide (PubChem CID 164680015) has the molecular formula C24H40B2N2O5S and a molecular weight of 490.28 g/mol. Its IUPAC name is (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
PubChem CID164680015
Molecular FormulaC24H40B2N2O5S
Molecular Weight490.28 g/mol
Exact Mass490.28
IUPAC Name(7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
SMILESCCN(CC)C(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)sc2[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H40B2N2O5S/c1-11-27(12-2)20(29)28-14-13-16-15-17(25-30-21(3,4)22(5,6)31-25)34-18(16)19(28)26-32-23(7,8)24(9,10)33-26/h15,19H,11-14H2,1-10H3/t19-/m0/s1
InChIKeyAADPGBUABLOYBH-IBGZPJMESA-N
XLogP4.04
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide with MolForge

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Related Compounds

tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 75487172
6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 176311014
5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 176311023
6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 176311062
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trideuteriomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 176311069
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trideuteriomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 176311088
5-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 176311121
6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 176311124
tert-Butyl 4-((3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)methyl)piperazine-1-carboxylate
CID 86810438

Frequently Asked Questions

What is the IUPAC name of (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The IUPAC name of (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide (CID 164680015) is (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide.
What is the SMILES notation for (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The canonical SMILES for (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide is CCN(CC)C(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)sc2[C@H]1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The InChIKey is AADPGBUABLOYBH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H40B2N2O5S/c1-11-27(12-2)20(29)28-14-13-16-15-17(25-30-21(3,4)22(5,6)31-25)34-18(16)19(28)26-32-23(7,8)24(9,10)33-26/h15,19H,11-14H2,1-10H3/t19-/m0/s1.
What are the key properties of (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
(7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide has a molecular weight of 490.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N,N-diethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 164680015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).