methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate

C28H43NO6S2 — CID 89163487

IUPACmethyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
SMILESC=C1CCC(c2cc(N(C(=O)C(CC)CCCC)C3CCC(OS(C)(=O)=O)CC3)c(C(=O)OC)s2)CC1
InChIInChI=1S/C28H43NO6S2/c1-6-8-9-20(7-2)27(30)29(22-14-16-23(17-15-22)35-37(5,32)33)24-18-25(36-26(24)28(31)34-4)21-12-10-19(3)11-13-21/h18,20-23H,3,6-17H2,1-2,4-5H3
InChIKeyPUJMLPXJLVAVRA-UHFFFAOYSA-N
MW553.79 g/mol
LogP6.59
Rot. Bonds11

About methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate

methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate (PubChem CID 89163487) has the molecular formula C28H43NO6S2 and a molecular weight of 553.79 g/mol. Its IUPAC name is methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
PubChem CID89163487
Molecular FormulaC28H43NO6S2
Molecular Weight553.79 g/mol
Exact Mass553.25
IUPAC Namemethyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
SMILESC=C1CCC(c2cc(N(C(=O)C(CC)CCCC)C3CCC(OS(C)(=O)=O)CC3)c(C(=O)OC)s2)CC1
InChIInChI=1S/C28H43NO6S2/c1-6-8-9-20(7-2)27(30)29(22-14-16-23(17-15-22)35-37(5,32)33)24-18-25(36-26(24)28(31)34-4)21-12-10-19(3)11-13-21/h18,20-23H,3,6-17H2,1-2,4-5H3
InChIKeyPUJMLPXJLVAVRA-UHFFFAOYSA-N
XLogP6.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
CID 89163485
methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate
CID 70989127
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate
CID 89367679
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 67476670
methyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7262156
methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 67985998
methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110922
5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol
CID 143324677
[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110892

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate (CID 89163487) is methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate is C=C1CCC(c2cc(N(C(=O)C(CC)CCCC)C3CCC(OS(C)(=O)=O)CC3)c(C(=O)OC)s2)CC1.
What is the InChIKey of methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate?
The InChIKey is PUJMLPXJLVAVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO6S2/c1-6-8-9-20(7-2)27(30)29(22-14-16-23(17-15-22)35-37(5,32)33)24-18-25(36-26(24)28(31)34-4)21-12-10-19(3)11-13-21/h18,20-23H,3,6-17H2,1-2,4-5H3.
What are the key properties of methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate?
methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate has a molecular weight of 553.79 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate is sourced from PubChem (CID 89163487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).