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

C17H16N4O4S — CID 166791622

IUPAC[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
SMILESNCC(C(=O)Nc1cc2ccncc2s1)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O4S/c18-8-14(12-3-1-11(2-4-12)10-25-21(23)24)17(22)20-16-7-13-5-6-19-9-15(13)26-16/h1-7,9,14H,8,10,18H2,(H,20,22)
InChIKeyMOIMMNDSTBCFSN-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.69
Rot. Bonds7

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

[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate (PubChem CID 166791622) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
PubChem CID166791622
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
SMILESNCC(C(=O)Nc1cc2ccncc2s1)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O4S/c18-8-14(12-3-1-11(2-4-12)10-25-21(23)24)17(22)20-16-7-13-5-6-19-9-15(13)26-16/h1-7,9,14H,8,10,18H2,(H,20,22)
InChIKeyMOIMMNDSTBCFSN-UHFFFAOYSA-N
XLogP2.69
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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 5-nitrooxypentanoate
CID 162346490
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide;nitric acid
CID 175026341
[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
[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate
CID 166810805
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide
CID 175026342
[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
[(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-[(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
[2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid
CID 166791612

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate?
The IUPAC name of [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate (CID 166791622) is [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate.
What is the SMILES notation for [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate?
The canonical SMILES for [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate is NCC(C(=O)Nc1cc2ccncc2s1)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate?
The InChIKey is MOIMMNDSTBCFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c18-8-14(12-3-1-11(2-4-12)10-25-21(23)24)17(22)20-16-7-13-5-6-19-9-15(13)26-16/h1-7,9,14H,8,10,18H2,(H,20,22).
What are the key properties of [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate?
[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate has a molecular weight of 372.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate is sourced from PubChem (CID 166791622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).