methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene

C29H47NO3S — CID 143324635

IUPACmethyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene
SMILESC=CCC(C)C.CCN(c1cc(C2=CCCC(C)(C)CC2)sc1C(=O)OC)C1CCC(O)CC1
InChIInChI=1S/C23H35NO3S.C6H12/c1-5-24(17-8-10-18(25)11-9-17)19-15-20(28-21(19)22(26)27-4)16-7-6-13-23(2,3)14-12-16;1-4-5-6(2)3/h7,15,17-18,25H,5-6,8-14H2,1-4H3;4,6H,1,5H2,2-3H3
InChIKeyOUSGQZVCALBACM-UHFFFAOYSA-N
MW489.77 g/mol
LogP7.87
Rot. Bonds7

About methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene

methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene (PubChem CID 143324635) has the molecular formula C29H47NO3S and a molecular weight of 489.77 g/mol. Its IUPAC name is methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene.

Molecular Properties

Compound Namemethyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene
PubChem CID143324635
Molecular FormulaC29H47NO3S
Molecular Weight489.77 g/mol
Exact Mass489.33
IUPAC Namemethyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene
SMILESC=CCC(C)C.CCN(c1cc(C2=CCCC(C)(C)CC2)sc1C(=O)OC)C1CCC(O)CC1
InChIInChI=1S/C23H35NO3S.C6H12/c1-5-24(17-8-10-18(25)11-9-17)19-15-20(28-21(19)22(26)27-4)16-7-6-13-23(2,3)14-12-16;1-4-5-6(2)3/h7,15,17-18,25H,5-6,8-14H2,1-4H3;4,6H,1,5H2,2-3H3
InChIKeyOUSGQZVCALBACM-UHFFFAOYSA-N
XLogP7.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.77
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 143324624
methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
CID 89163485
1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 143324720
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate
CID 143324505
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate
CID 144519018
methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate
CID 71228656
3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid
CID 67475625
5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene?
The IUPAC name of methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene (CID 143324635) is methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene.
What is the SMILES notation for methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene?
The canonical SMILES for methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene is C=CCC(C)C.CCN(c1cc(C2=CCCC(C)(C)CC2)sc1C(=O)OC)C1CCC(O)CC1.
What is the InChIKey of methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene?
The InChIKey is OUSGQZVCALBACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3S.C6H12/c1-5-24(17-8-10-18(25)11-9-17)19-15-20(28-21(19)22(26)27-4)16-7-6-13-23(2,3)14-12-16;1-4-5-6(2)3/h7,15,17-18,25H,5-6,8-14H2,1-4H3;4,6H,1,5H2,2-3H3.
What are the key properties of methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene?
methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene has a molecular weight of 489.77 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene is sourced from PubChem (CID 143324635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).