[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate

C16H13N3O4S — CID 166810805

IUPAC[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate
SMILESO=C(Cc1ccc(CO[N+](=O)[O-])cc1)Nc1cc2ccncc2s1
InChIInChI=1S/C16H13N3O4S/c20-15(18-16-8-13-5-6-17-9-14(13)24-16)7-11-1-3-12(4-2-11)10-23-19(21)22/h1-6,8-9H,7,10H2,(H,18,20)
InChIKeyOHVCXGXDVYSSCD-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.19
Rot. Bonds6

About [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate

[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate (PubChem CID 166810805) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate
PubChem CID166810805
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate
SMILESO=C(Cc1ccc(CO[N+](=O)[O-])cc1)Nc1cc2ccncc2s1
InChIInChI=1S/C16H13N3O4S/c20-15(18-16-8-13-5-6-17-9-14(13)24-16)7-11-1-3-12(4-2-11)10-23-19(21)22/h1-6,8-9H,7,10H2,(H,18,20)
InChIKeyOHVCXGXDVYSSCD-UHFFFAOYSA-N
XLogP3.19
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
CID 166791622
[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate
CID 166810795
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 5-nitrooxypentanoate
CID 162346490
benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate
CID 175023713
[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
[4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate
CID 162346477
[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
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide;nitric acid
CID 175026341
[2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid
CID 166791612
benzyl 4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-1-(nitrooxymethyl)cyclohexane-1-carboxylate
CID 166791592
3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid
CID 175022807
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate
CID 175129560

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate?
The IUPAC name of [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate (CID 166810805) is [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate.
What is the SMILES notation for [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate?
The canonical SMILES for [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate is O=C(Cc1ccc(CO[N+](=O)[O-])cc1)Nc1cc2ccncc2s1.
What is the InChIKey of [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate?
The InChIKey is OHVCXGXDVYSSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-15(18-16-8-13-5-6-17-9-14(13)24-16)7-11-1-3-12(4-2-11)10-23-19(21)22/h1-6,8-9H,7,10H2,(H,18,20).
What are the key properties of [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate?
[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate has a molecular weight of 343.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate is sourced from PubChem (CID 166810805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).