[5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate

C23H22ClN3O6S — CID 167071093

IUPAC[5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate
SMILESCc1nc(-c2sc(Cl)cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)cnc1OC1CCCCC1
InChIInChI=1S/C23H22ClN3O6S/c1-14-22(32-17-5-3-2-4-6-17)25-12-19(26-14)21-15(11-20(24)34-21)13-31-23(28)33-18-9-7-16(8-10-18)27(29)30/h7-12,17H,2-6,13H2,1H3
InChIKeyYPWUDZIEEWHRPL-UHFFFAOYSA-N
MW503.96 g/mol
LogP6.50
Rot. Bonds7

About [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate

[5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate (PubChem CID 167071093) has the molecular formula C23H22ClN3O6S and a molecular weight of 503.96 g/mol. Its IUPAC name is [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate
PubChem CID167071093
Molecular FormulaC23H22ClN3O6S
Molecular Weight503.96 g/mol
Exact Mass503.09
IUPAC Name[5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate
SMILESCc1nc(-c2sc(Cl)cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)cnc1OC1CCCCC1
InChIInChI=1S/C23H22ClN3O6S/c1-14-22(32-17-5-3-2-4-6-17)25-12-19(26-14)21-15(11-20(24)34-21)13-31-23(28)33-18-9-7-16(8-10-18)27(29)30/h7-12,17H,2-6,13H2,1H3
InChIKeyYPWUDZIEEWHRPL-UHFFFAOYSA-N
XLogP6.50
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 56.50
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163298015
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 155165477
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
CID 172551586
[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate
CID 158084344
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 175244361
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
CID 118057504

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate (CID 167071093) is [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate is Cc1nc(-c2sc(Cl)cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)cnc1OC1CCCCC1.
What is the InChIKey of [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate?
The InChIKey is YPWUDZIEEWHRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6S/c1-14-22(32-17-5-3-2-4-6-17)25-12-19(26-14)21-15(11-20(24)34-21)13-31-23(28)33-18-9-7-16(8-10-18)27(29)30/h7-12,17H,2-6,13H2,1H3.
What are the key properties of [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate?
[5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate has a molecular weight of 503.96 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 167071093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).