[4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate

C27H28N2O7S — CID 163925634

IUPAC[4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate
SMILESCOc1ccccc1C(=O)NCCC1(c2cccs2)CCC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H28N2O7S/c1-34-23-6-3-2-5-22(23)25(30)28-17-16-27(24-7-4-18-37-24)14-12-21(13-15-27)36-26(31)35-20-10-8-19(9-11-20)29(32)33/h2-11,18,21H,12-17H2,1H3,(H,28,30)
InChIKeyREFUQRQOJHTLRH-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.88
Rot. Bonds9

About [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate

[4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate (PubChem CID 163925634) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate
PubChem CID163925634
Molecular FormulaC27H28N2O7S
Molecular Weight524.60 g/mol
Exact Mass524.16
IUPAC Name[4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate
SMILESCOc1ccccc1C(=O)NCCC1(c2cccs2)CCC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H28N2O7S/c1-34-23-6-3-2-5-22(23)25(30)28-17-16-27(24-7-4-18-37-24)14-12-21(13-15-27)36-26(31)35-20-10-8-19(9-11-20)29(32)33/h2-11,18,21H,12-17H2,1H3,(H,28,30)
InChIKeyREFUQRQOJHTLRH-UHFFFAOYSA-N
XLogP5.88
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.88
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide
CID 158858719
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
2-methoxy-N-[2-(1-phenylcyclohexyl)ethyl]benzamide
CID 18449642
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
N-[2-(cyclopropylamino)ethyl]-2-methoxybenzamide
CID 62665285
[4-[[(2-methoxybenzoyl)amino]methyl]-4-thiophen-3-ylcyclohexyl] N-(3-methoxypropyl)carbamate
CID 177371469
[4-[[(2-methoxybenzoyl)amino]methyl]-4-thiophen-3-ylcyclohexyl] butanoate
CID 58842583
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
CID 20596159
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate
CID 20596182
2,6-dimethoxy-N-[2-[(2-methoxybenzoyl)amino]ethyl]benzamide
CID 108538022

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate?
The IUPAC name of [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate (CID 163925634) is [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate is COc1ccccc1C(=O)NCCC1(c2cccs2)CCC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate?
The InChIKey is REFUQRQOJHTLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-34-23-6-3-2-5-22(23)25(30)28-17-16-27(24-7-4-18-37-24)14-12-21(13-15-27)36-26(31)35-20-10-8-19(9-11-20)29(32)33/h2-11,18,21H,12-17H2,1H3,(H,28,30).
What are the key properties of [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate?
[4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate has a molecular weight of 524.60 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 163925634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).