6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid

C18H21N3O4S — CID 169229552

IUPAC6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2C1CN2Cc1ccc2cc(C(=O)O)sc2n1
InChIInChI=1S/C18H21N3O4S/c1-18(2,3)25-17(24)21-9-12-13(21)8-20(12)7-11-5-4-10-6-14(16(22)23)26-15(10)19-11/h4-6,12-13H,7-9H2,1-3H3,(H,22,23)/t12-,13?/m0/s1
InChIKeyADGBTXDRFUUYID-UEWDXFNNSA-N
MW375.45 g/mol
LogP2.80
Rot. Bonds3

About 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid

6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 169229552) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID169229552
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2C1CN2Cc1ccc2cc(C(=O)O)sc2n1
InChIInChI=1S/C18H21N3O4S/c1-18(2,3)25-17(24)21-9-12-13(21)8-20(12)7-11-5-4-10-6-14(16(22)23)26-15(10)19-11/h4-6,12-13H,7-9H2,1-3H3,(H,22,23)/t12-,13?/m0/s1
InChIKeyADGBTXDRFUUYID-UEWDXFNNSA-N
XLogP2.80
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
CID 82379362
6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 91812071
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate
CID 98730606
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173988
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 176819673
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
(1R,4R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170907049
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid (CID 169229552) is 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2C1CN2Cc1ccc2cc(C(=O)O)sc2n1.
What is the InChIKey of 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is ADGBTXDRFUUYID-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-18(2,3)25-17(24)21-9-12-13(21)8-20(12)7-11-5-4-10-6-14(16(22)23)26-15(10)19-11/h4-6,12-13H,7-9H2,1-3H3,(H,22,23)/t12-,13?/m0/s1.
What are the key properties of 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 169229552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).