tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate

C26H27N3O5S — CID 132547388

IUPACtert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccsc1)[C@@]1([N+](=O)[O-])Cc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H27N3O5S/c1-25(2,3)34-24(31)27-22(20-13-14-35-17-20)26(29(32)33)15-19-11-7-8-12-21(19)28(23(26)30)16-18-9-5-4-6-10-18/h4-14,17,22H,15-16H2,1-3H3,(H,27,31)/t22-,26-/m0/s1
InChIKeyIQMQMCWRJOUTSF-NVQXNPDNSA-N
MW493.59 g/mol
LogP5.12
Rot. Bonds6

About tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate

tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate (PubChem CID 132547388) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate
PubChem CID132547388
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Nametert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccsc1)[C@@]1([N+](=O)[O-])Cc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H27N3O5S/c1-25(2,3)34-24(31)27-22(20-13-14-35-17-20)26(29(32)33)15-19-11-7-8-12-21(19)28(23(26)30)16-18-9-5-4-6-10-18/h4-14,17,22H,15-16H2,1-3H3,(H,27,31)/t22-,26-/m0/s1
InChIKeyIQMQMCWRJOUTSF-NVQXNPDNSA-N
XLogP5.12
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.12
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

tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate
CID 132547379
tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate
CID 132547389
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 118953332
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
(3S)-N,1-dibenzyl-3-methyl-2-oxo-4H-quinoline-3-carboxamide
CID 101469872
tert-butyl N-[1-(1-benzyl-4-methylpyrrolidin-3-yl)ethyl]carbamate
CID 69076839
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3H-indole-2-carboxylic acid
CID 70199120
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
tert-butyl N-(2-methoxy-1-thiophen-3-ylethyl)carbamate
CID 135134684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate (CID 132547388) is tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccsc1)[C@@]1([N+](=O)[O-])Cc2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate?
The InChIKey is IQMQMCWRJOUTSF-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-25(2,3)34-24(31)27-22(20-13-14-35-17-20)26(29(32)33)15-19-11-7-8-12-21(19)28(23(26)30)16-18-9-5-4-6-10-18/h4-14,17,22H,15-16H2,1-3H3,(H,27,31)/t22-,26-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate?
tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate has a molecular weight of 493.59 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate is sourced from PubChem (CID 132547388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).