methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate

C35H46N2O9S — CID 70803452

IUPACmethyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O[C@H]2COC[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C35H46N2O9S/c1-21-6-8-22(9-7-21)32(38)36(27-18-30(35(2,3)4)47-31(27)34(40)43-5)24-14-16-26(17-15-24)45-28-19-44-20-29(28)46-33(39)23-10-12-25(13-11-23)37(41)42/h10-13,18,21-22,24,26,28-29H,6-9,14-17,19-20H2,1-5H3/t21?,22?,24?,26?,28-,29-/m0/s1
InChIKeyXTYTXDBPEAUEGU-VCLBNZQESA-N
MW670.83 g/mol
LogP6.85
Rot. Bonds9

About methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate (PubChem CID 70803452) has the molecular formula C35H46N2O9S and a molecular weight of 670.83 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate
PubChem CID70803452
Molecular FormulaC35H46N2O9S
Molecular Weight670.83 g/mol
Exact Mass670.29
IUPAC Namemethyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O[C@H]2COC[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C35H46N2O9S/c1-21-6-8-22(9-7-21)32(38)36(27-18-30(35(2,3)4)47-31(27)34(40)43-5)24-14-16-26(17-15-24)45-28-19-44-20-29(28)46-33(39)23-10-12-25(13-11-23)37(41)42/h10-13,18,21-22,24,26,28-29H,6-9,14-17,19-20H2,1-5H3/t21?,22?,24?,26?,28-,29-/m0/s1
InChIKeyXTYTXDBPEAUEGU-VCLBNZQESA-N
XLogP6.85
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 56.85
H-Bond Donors ≤ 50
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'}

Analyze methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate (CID 70803452) is methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O[C@H]2COC[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate?
The InChIKey is XTYTXDBPEAUEGU-VCLBNZQESA-N. The full InChI is InChI=1S/C35H46N2O9S/c1-21-6-8-22(9-7-21)32(38)36(27-18-30(35(2,3)4)47-31(27)34(40)43-5)24-14-16-26(17-15-24)45-28-19-44-20-29(28)46-33(39)23-10-12-25(13-11-23)37(41)42/h10-13,18,21-22,24,26,28-29H,6-9,14-17,19-20H2,1-5H3/t21?,22?,24?,26?,28-,29-/m0/s1.
What are the key properties of methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate has a molecular weight of 670.83 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 70803452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).