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

C25H21N3O6S — CID 166810795

IUPAC[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate
SMILESO=C(Cc1ccc(COC(=O)c2cccc(CCO[N+](=O)[O-])c2)cc1)Nc1cc2ccncc2s1
InChIInChI=1S/C25H21N3O6S/c29-23(27-24-14-20-8-10-26-15-22(20)35-24)13-18-4-6-19(7-5-18)16-33-25(30)21-3-1-2-17(12-21)9-11-34-28(31)32/h1-8,10,12,14-15H,9,11,13,16H2,(H,27,29)
InChIKeyLBRVLUOTHLSLDH-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.59
Rot. Bonds10

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

[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate (PubChem CID 166810795) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate.

Molecular Properties

Compound Name[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate
PubChem CID166810795
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Name[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate
SMILESO=C(Cc1ccc(COC(=O)c2cccc(CCO[N+](=O)[O-])c2)cc1)Nc1cc2ccncc2s1
InChIInChI=1S/C25H21N3O6S/c29-23(27-24-14-20-8-10-26-15-22(20)35-24)13-18-4-6-19(7-5-18)16-33-25(30)21-3-1-2-17(12-21)9-11-34-28(31)32/h1-8,10,12,14-15H,9,11,13,16H2,(H,27,29)
InChIKeyLBRVLUOTHLSLDH-UHFFFAOYSA-N
XLogP4.59
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate?
The IUPAC name of [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate (CID 166810795) is [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate.
What is the SMILES notation for [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate?
The canonical SMILES for [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate is O=C(Cc1ccc(COC(=O)c2cccc(CCO[N+](=O)[O-])c2)cc1)Nc1cc2ccncc2s1.
What is the InChIKey of [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate?
The InChIKey is LBRVLUOTHLSLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S/c29-23(27-24-14-20-8-10-26-15-22(20)35-24)13-18-4-6-19(7-5-18)16-33-25(30)21-3-1-2-17(12-21)9-11-34-28(31)32/h1-8,10,12,14-15H,9,11,13,16H2,(H,27,29).
What are the key properties of [4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate?
[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl 3-(2-nitrooxyethyl)benzoate has a molecular weight of 491.53 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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 3-(2-nitrooxyethyl)benzoate is sourced from PubChem (CID 166810795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).