methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate

C21H30N2O3S — CID 70989006

IUPACmethyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
SMILESCCC(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCC(N)CC1
InChIInChI=1S/C21H30N2O3S/c1-3-19(24)23(16-11-9-15(22)10-12-16)17-13-18(14-7-5-4-6-8-14)27-20(17)21(25)26-2/h7,13,15-16H,3-6,8-12,22H2,1-2H3
InChIKeyPZHHWFOAHSKWKZ-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.51
Rot. Bonds5

About methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate

methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate (PubChem CID 70989006) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
PubChem CID70989006
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Namemethyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
SMILESCCC(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCC(N)CC1
InChIInChI=1S/C21H30N2O3S/c1-3-19(24)23(16-11-9-15(22)10-12-16)17-13-18(14-7-5-4-6-8-14)27-20(17)21(25)26-2/h7,13,15-16H,3-6,8-12,22H2,1-2H3
InChIKeyPZHHWFOAHSKWKZ-UHFFFAOYSA-N
XLogP4.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 143324624
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640
1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 143324720
methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 67476670
5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 159437183
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-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265
propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
CID 67278510
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 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate (CID 70989006) is methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate is CCC(=O)N(c1cc(C2=CCCCC2)sc1C(=O)OC)C1CCC(N)CC1.
What is the InChIKey of methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The InChIKey is PZHHWFOAHSKWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-3-19(24)23(16-11-9-15(22)10-12-16)17-13-18(14-7-5-4-6-8-14)27-20(17)21(25)26-2/h7,13,15-16H,3-6,8-12,22H2,1-2H3.
What are the key properties of methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate has a molecular weight of 390.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 70989006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).