6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid

C19H25N3O4S — CID 169229457

IUPAC6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccc3cc(C(=O)O)sc3n2)CC1
InChIInChI=1S/C19H25N3O4S/c1-19(2,3)26-18(25)22-8-4-7-21(9-10-22)12-14-6-5-13-11-15(17(23)24)27-16(13)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,23,24)
InChIKeyHYRIWCAZVLWKIK-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.44
Rot. Bonds3

About 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid

6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 169229457) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID169229457
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccc3cc(C(=O)O)sc3n2)CC1
InChIInChI=1S/C19H25N3O4S/c1-19(2,3)26-18(25)22-8-4-7-21(9-10-22)12-14-6-5-13-11-15(17(23)24)27-16(13)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,23,24)
InChIKeyHYRIWCAZVLWKIK-UHFFFAOYSA-N
XLogP3.44
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

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
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903563
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 169229525
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 139383081
tritert-butyl 11-[[3-methoxycarbonyl-4-[[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 155617500

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid (CID 169229457) is 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCN(Cc2ccc3cc(C(=O)O)sc3n2)CC1.
What is the InChIKey of 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is HYRIWCAZVLWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-19(2,3)26-18(25)22-8-4-7-21(9-10-22)12-14-6-5-13-11-15(17(23)24)27-16(13)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,23,24).
What are the key properties of 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 169229457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).