[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate

C22H20N4O6S — CID 166791646

IUPAC[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate
SMILESNC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(COC(=O)C2=C[C@@H](O[N+](=O)[O-])C2)cc1
InChIInChI=1S/C22H20N4O6S/c23-10-18(21(27)25-20-9-15-5-6-24-11-19(15)33-20)14-3-1-13(2-4-14)12-31-22(28)16-7-17(8-16)32-26(29)30/h1-7,9,11,17-18H,8,10,12,23H2,(H,25,27)/t17-,18-/m1/s1
InChIKeyAZALXDWVTKDRAX-QZTJIDSGSA-N
MW468.49 g/mol
LogP2.93
Rot. Bonds9

About [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate

[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate (PubChem CID 166791646) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate
PubChem CID166791646
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate
SMILESNC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(COC(=O)C2=C[C@@H](O[N+](=O)[O-])C2)cc1
InChIInChI=1S/C22H20N4O6S/c23-10-18(21(27)25-20-9-15-5-6-24-11-19(15)33-20)14-3-1-13(2-4-14)12-31-22(28)16-7-17(8-16)32-26(29)30/h1-7,9,11,17-18H,8,10,12,23H2,(H,25,27)/t17-,18-/m1/s1
InChIKeyAZALXDWVTKDRAX-QZTJIDSGSA-N
XLogP2.93
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate with MolForge

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Related Compounds

[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
CID 166791622
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 5-nitrooxypentanoate
CID 162346490
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate
CID 166005062
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate
CID 167701567
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide;nitric acid
CID 175026341
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide
CID 175026342
[4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate
CID 166005047
benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate
CID 175023713
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate
CID 175129560
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
CID 177379971
[4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate
CID 167622184
[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate
CID 166810805

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate?
The IUPAC name of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate (CID 166791646) is [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate.
What is the SMILES notation for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate?
The canonical SMILES for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate is NC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(COC(=O)C2=C[C@@H](O[N+](=O)[O-])C2)cc1.
What is the InChIKey of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate?
The InChIKey is AZALXDWVTKDRAX-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H20N4O6S/c23-10-18(21(27)25-20-9-15-5-6-24-11-19(15)33-20)14-3-1-13(2-4-14)12-31-22(28)16-7-17(8-16)32-26(29)30/h1-7,9,11,17-18H,8,10,12,23H2,(H,25,27)/t17-,18-/m1/s1.
What are the key properties of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate?
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate is sourced from PubChem (CID 166791646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).