methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate

C21H27NO4S — CID 67476670

IUPACmethyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate
SMILESCCC(=O)N(c1cc(C2C=CCCC2)sc1C(=O)OC)C1CCC(=O)CC1
InChIInChI=1S/C21H27NO4S/c1-3-19(24)22(15-9-11-16(23)12-10-15)17-13-18(14-7-5-4-6-8-14)27-20(17)21(25)26-2/h5,7,13-15H,3-4,6,8-12H2,1-2H3
InChIKeyVXJJMEAYHSHNNK-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.61
Rot. Bonds5

About methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate

methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate (PubChem CID 67476670) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate
PubChem CID67476670
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Namemethyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate
SMILESCCC(=O)N(c1cc(C2C=CCCC2)sc1C(=O)OC)C1CCC(=O)CC1
InChIInChI=1S/C21H27NO4S/c1-3-19(24)22(15-9-11-16(23)12-10-15)17-13-18(14-7-5-4-6-8-14)27-20(17)21(25)26-2/h5,7,13-15H,3-4,6,8-12H2,1-2H3
InChIKeyVXJJMEAYHSHNNK-UHFFFAOYSA-N
XLogP4.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate 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
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
methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate
CID 70903455
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
CID 89163485
methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
CID 89163487
methyl 5-chloro-3-[cyclohex-2-en-1-yl(ethyl)amino]-2-methylbenzoate
CID 163895240
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
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate
CID 89367679
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate (CID 67476670) is methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate is CCC(=O)N(c1cc(C2C=CCCC2)sc1C(=O)OC)C1CCC(=O)CC1.
What is the InChIKey of methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate?
The InChIKey is VXJJMEAYHSHNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-19(24)22(15-9-11-16(23)12-10-15)17-13-18(14-7-5-4-6-8-14)27-20(17)21(25)26-2/h5,7,13-15H,3-4,6,8-12H2,1-2H3.
What are the key properties of methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate?
methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohex-2-en-1-yl-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 67476670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).