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

C28H32N4O7S — CID 170623661

IUPAC[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCc1c(C2CCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn(C(C)(C)C)c1Nc1ccc2c(c1)CCS2(=O)=O
InChIInChI=1S/C28H32N4O7S/c1-17-25(19-5-9-23(16-19)39-27(33)38-22-10-7-21(8-11-22)32(34)35)30-31(28(2,3)4)26(17)29-20-6-12-24-18(15-20)13-14-40(24,36)37/h6-8,10-12,15,19,23,29H,5,9,13-14,16H2,1-4H3
InChIKeyZJVNWKGGMRFQRR-UHFFFAOYSA-N
MW568.65 g/mol
LogP5.78
Rot. Bonds6

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

[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate (PubChem CID 170623661) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is [3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
PubChem CID170623661
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCc1c(C2CCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn(C(C)(C)C)c1Nc1ccc2c(c1)CCS2(=O)=O
InChIInChI=1S/C28H32N4O7S/c1-17-25(19-5-9-23(16-19)39-27(33)38-22-10-7-21(8-11-22)32(34)35)30-31(28(2,3)4)26(17)29-20-6-12-24-18(15-20)13-14-40(24,36)37/h6-8,10-12,15,19,23,29H,5,9,13-14,16H2,1-4H3
InChIKeyZJVNWKGGMRFQRR-UHFFFAOYSA-N
XLogP5.78
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 ≤ 55.78
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

[(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
[(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
[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623927
[(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
1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine
CID 177150678
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
CID 176898696
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
CID 118521052
[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381

Frequently Asked Questions

What is the IUPAC name of [3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The IUPAC name of [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) is [3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate is Cc1c(C2CCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn(C(C)(C)C)c1Nc1ccc2c(c1)CCS2(=O)=O.
What is the InChIKey of [3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The InChIKey is ZJVNWKGGMRFQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-17-25(19-5-9-23(16-19)39-27(33)38-22-10-7-21(8-11-22)32(34)35)30-31(28(2,3)4)26(17)29-20-6-12-24-18(15-20)13-14-40(24,36)37/h6-8,10-12,15,19,23,29H,5,9,13-14,16H2,1-4H3.
What are the key properties of [3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate has a molecular weight of 568.65 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 170623661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).