methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate

C30H49NO6S2 — CID 89367679

IUPACmethyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate
SMILESCCCC(CCC(C)C)c1cc(N(C(=O)C2CCC(C)CC2)C2CCC(OS(C)(=O)=O)CC2)c(C(=O)OC)s1
InChIInChI=1S/C30H49NO6S2/c1-7-8-22(12-9-20(2)3)27-19-26(28(38-27)30(33)36-5)31(29(32)23-13-10-21(4)11-14-23)24-15-17-25(18-16-24)37-39(6,34)35/h19-25H,7-18H2,1-6H3
InChIKeyMBJAUAGTKUXFOD-UHFFFAOYSA-N
MW583.86 g/mol
LogP7.30
Rot. Bonds12

About methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate

methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate (PubChem CID 89367679) has the molecular formula C30H49NO6S2 and a molecular weight of 583.86 g/mol. Its IUPAC name is methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate
PubChem CID89367679
Molecular FormulaC30H49NO6S2
Molecular Weight583.86 g/mol
Exact Mass583.30
IUPAC Namemethyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate
SMILESCCCC(CCC(C)C)c1cc(N(C(=O)C2CCC(C)CC2)C2CCC(OS(C)(=O)=O)CC2)c(C(=O)OC)s1
InChIInChI=1S/C30H49NO6S2/c1-7-8-22(12-9-20(2)3)27-19-26(28(38-27)30(33)36-5)31(29(32)23-13-10-21(4)11-14-23)24-15-17-25(18-16-24)37-39(6,34)35/h19-25H,7-18H2,1-6H3
InChIKeyMBJAUAGTKUXFOD-UHFFFAOYSA-N
XLogP7.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.86
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

VX-222
CID 24798764
Vch759;vch 759
CID 53318955
3-[(4-Hydroxy-cyclohexyl)-(4-methyl-cyclohexanecarbonyl)-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 10455984
VCH-916 free acid(1200133-34-1 free base)
CID 11963194
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50906797
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 58113885
Methyl 5-phenyl-3-(3-(phenylsulfonyl)propanamido)thiophene-2-carboxylate
CID 18560872
Methyl 3-(1-methanesulfonylpiperidine-4-amido)-5-phenylthiophene-2-carboxylate
CID 25856232
Ethyl 3-(4-(benzylsulfonyl)butanamido)-5-phenylthiophene-2-carboxylate
CID 41611754
Potassium;5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 46930992
5-(3,3-Dimethyl-but-1-ynyl)-3-[(1,4-dioxa-spiro[4.5]dec-8-yl)-((1R)-4-methyl-cyclohex-3-enecarbonyl)-amino]-thiophene-2-carboxylic acid methyl ester
CID 58360464
5-(3,3-dimethyl-but-1-ynyl)-3-[((1R)-4-methyl-cyclohex-3-enecarbonyl)-(4-oxo-cyclohexyl)-amino]-thiophene-2-carboxylic acid methyl ester
CID 67983740

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate (CID 89367679) is methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate is CCCC(CCC(C)C)c1cc(N(C(=O)C2CCC(C)CC2)C2CCC(OS(C)(=O)=O)CC2)c(C(=O)OC)s1.
What is the InChIKey of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate?
The InChIKey is MBJAUAGTKUXFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO6S2/c1-7-8-22(12-9-20(2)3)27-19-26(28(38-27)30(33)36-5)31(29(32)23-13-10-21(4)11-14-23)24-15-17-25(18-16-24)37-39(6,34)35/h19-25H,7-18H2,1-6H3.
What are the key properties of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate?
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate has a molecular weight of 583.86 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 89367679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).