[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate

C28H32N4O7S — CID 170623274

IUPAC[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCc1c([C@H]2CC[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn(C(C)(C)C)c1Nc1ccc2c(c1)CS(=O)(=O)C2
InChIInChI=1S/C28H32N4O7S/c1-17-25(18-6-10-24(14-18)39-27(33)38-23-11-8-22(9-12-23)32(34)35)30-31(28(2,3)4)26(17)29-21-7-5-19-15-40(36,37)16-20(19)13-21/h5,7-9,11-13,18,24,29H,6,10,14-16H2,1-4H3/t18-,24+/m0/s1
InChIKeyNDFUTXIBOYWHBS-MHECFPHRSA-N
MW568.65 g/mol
LogP5.88
Rot. Bonds6

About [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate

[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate (PubChem CID 170623274) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
PubChem CID170623274
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCc1c([C@H]2CC[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn(C(C)(C)C)c1Nc1ccc2c(c1)CS(=O)(=O)C2
InChIInChI=1S/C28H32N4O7S/c1-17-25(18-6-10-24(14-18)39-27(33)38-23-11-8-22(9-12-23)32(34)35)30-31(28(2,3)4)26(17)29-21-7-5-19-15-40(36,37)16-20(19)13-21/h5,7-9,11-13,18,24,29H,6,10,14-16H2,1-4H3/t18-,24+/m0/s1
InChIKeyNDFUTXIBOYWHBS-MHECFPHRSA-N
XLogP5.88
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623661
[(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623899
[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171853409
1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine
CID 177150678
[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171853407
[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171794623
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
CID 176898696
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 177076304
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
[4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate
CID 87591526
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate
CID 156816241

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate (CID 170623274) is [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate is Cc1c([C@H]2CC[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn(C(C)(C)C)c1Nc1ccc2c(c1)CS(=O)(=O)C2.
What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The InChIKey is NDFUTXIBOYWHBS-MHECFPHRSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-17-25(18-6-10-24(14-18)39-27(33)38-23-11-8-22(9-12-23)32(34)35)30-31(28(2,3)4)26(17)29-21-7-5-19-15-40(36,37)16-20(19)13-21/h5,7-9,11-13,18,24,29H,6,10,14-16H2,1-4H3/t18-,24+/m0/s1.
What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate has a molecular weight of 568.65 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 170623274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).