benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate

C26H24N4O6S — CID 175023713

IUPACbenzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate
SMILESNC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(C(=O)OCc2ccccc2)cc1CCO[N+](=O)[O-]
InChIInChI=1S/C26H24N4O6S/c27-14-22(25(31)29-24-13-19-8-10-28-15-23(19)37-24)21-7-6-20(12-18(21)9-11-36-30(33)34)26(32)35-16-17-4-2-1-3-5-17/h1-8,10,12-13,15,22H,9,11,14,16,27H2,(H,29,31)/t22-/m1/s1
InChIKeyUFTQPGMVKNOCLJ-JOCHJYFZSA-N
MW520.57 g/mol
LogP4.09
Rot. Bonds11

About benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate

benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate (PubChem CID 175023713) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate
PubChem CID175023713
Molecular FormulaC26H24N4O6S
Molecular Weight520.57 g/mol
Exact Mass520.14
IUPAC Namebenzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate
SMILESNC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(C(=O)OCc2ccccc2)cc1CCO[N+](=O)[O-]
InChIInChI=1S/C26H24N4O6S/c27-14-22(25(31)29-24-13-19-8-10-28-15-23(19)37-24)21-7-6-20(12-18(21)9-11-36-30(33)34)26(32)35-16-17-4-2-1-3-5-17/h1-8,10,12-13,15,22H,9,11,14,16,27H2,(H,29,31)/t22-/m1/s1
InChIKeyUFTQPGMVKNOCLJ-JOCHJYFZSA-N
XLogP4.09
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.09
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate?
The IUPAC name of benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate (CID 175023713) is benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate.
What is the SMILES notation for benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate?
The canonical SMILES for benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate is NC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(C(=O)OCc2ccccc2)cc1CCO[N+](=O)[O-].
What is the InChIKey of benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate?
The InChIKey is UFTQPGMVKNOCLJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24N4O6S/c27-14-22(25(31)29-24-13-19-8-10-28-15-23(19)37-24)21-7-6-20(12-18(21)9-11-36-30(33)34)26(32)35-16-17-4-2-1-3-5-17/h1-8,10,12-13,15,22H,9,11,14,16,27H2,(H,29,31)/t22-/m1/s1.
What are the key properties of benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate?
benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate has a molecular weight of 520.57 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate is sourced from PubChem (CID 175023713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).