methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate

C17H23NO3S — CID 142679189

IUPACmethyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C(=O)C1CC=C(C)CC1)C(C)C
InChIInChI=1S/C17H23NO3S/c1-11(2)18(14-9-10-22-15(14)17(20)21-4)16(19)13-7-5-12(3)6-8-13/h5,9-11,13H,6-8H2,1-4H3
InChIKeyRLTQLWQMDMIFLG-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.02
Rot. Bonds4

About methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate

methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate (PubChem CID 142679189) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate
PubChem CID142679189
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namemethyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C(=O)C1CC=C(C)CC1)C(C)C
InChIInChI=1S/C17H23NO3S/c1-11(2)18(14-9-10-22-15(14)17(20)21-4)16(19)13-7-5-12(3)6-8-13/h5,9-11,13H,6-8H2,1-4H3
InChIKeyRLTQLWQMDMIFLG-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 22496298
methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
CID 67406103
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate
CID 71230566
methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate
CID 126699749
methyl 3-(2-cyclopropylpropanoylamino)thiophene-2-carboxylate
CID 79506555
methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 141364554
ethane;methyl 5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 143518887
methyl 3-(1-iodoethyl)thiophene-2-carboxylate
CID 54326212
methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate
CID 70989127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate (CID 142679189) is methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate is COC(=O)c1sccc1N(C(=O)C1CC=C(C)CC1)C(C)C.
What is the InChIKey of methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate?
The InChIKey is RLTQLWQMDMIFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11(2)18(14-9-10-22-15(14)17(20)21-4)16(19)13-7-5-12(3)6-8-13/h5,9-11,13H,6-8H2,1-4H3.
What are the key properties of methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate?
methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate is sourced from PubChem (CID 142679189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).