[3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid

C22H29BN2O5S — CID 148935680

IUPAC[3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid
SMILESCC(C)OC(=O)c1c(NC(=O)c2cccc(B(O)O)c2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C22H29BN2O5S/c1-12(2)30-20(27)16-15-11-21(3,4)25-22(5,6)17(15)31-19(16)24-18(26)13-8-7-9-14(10-13)23(28)29/h7-10,12,25,28-29H,11H2,1-6H3,(H,24,26)
InChIKeyPMXHXSIGUQYARJ-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.40
Rot. Bonds5

About [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid

[3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid (PubChem CID 148935680) has the molecular formula C22H29BN2O5S and a molecular weight of 444.36 g/mol. Its IUPAC name is [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid
PubChem CID148935680
Molecular FormulaC22H29BN2O5S
Molecular Weight444.36 g/mol
Exact Mass444.19
IUPAC Name[3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid
SMILESCC(C)OC(=O)c1c(NC(=O)c2cccc(B(O)O)c2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C22H29BN2O5S/c1-12(2)30-20(27)16-15-11-21(3,4)25-22(5,6)17(15)31-19(16)24-18(26)13-8-7-9-14(10-13)23(28)29/h7-10,12,25,28-29H,11H2,1-6H3,(H,24,26)
InChIKeyPMXHXSIGUQYARJ-UHFFFAOYSA-N
XLogP2.40
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,5,7,7-tetramethyl-2-(naphthalene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4072775
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41044226
ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3369210
methyl 2-[(4-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 5195126
ethyl 2-[(3,4-diethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952470
methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
CID 3663157
ethyl 2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4617667
methyl 2-[(4-butoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4060868
ethyl 2-[(2-methoxycarbonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952506
ethyl 2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 16619272
methyl 2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952528
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989718

Frequently Asked Questions

What is the IUPAC name of [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid?
The IUPAC name of [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid (CID 148935680) is [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid is CC(C)OC(=O)c1c(NC(=O)c2cccc(B(O)O)c2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid?
The InChIKey is PMXHXSIGUQYARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN2O5S/c1-12(2)30-20(27)16-15-11-21(3,4)25-22(5,6)17(15)31-19(16)24-18(26)13-8-7-9-14(10-13)23(28)29/h7-10,12,25,28-29H,11H2,1-6H3,(H,24,26).
What are the key properties of [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid?
[3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid has a molecular weight of 444.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5,5,7,7-tetramethyl-3-propan-2-yloxycarbonyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 148935680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).