methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate

C25H30FNO5S — CID 59752339

IUPACmethyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(F)c2)cc1N(C(=O)C1CCC(C)CC1OC(C)=O)C(C)C
InChIInChI=1S/C25H30FNO5S/c1-14(2)27(24(29)19-10-9-15(3)11-21(19)32-16(4)28)20-13-22(33-23(20)25(30)31-5)17-7-6-8-18(26)12-17/h6-8,12-15,19,21H,9-11H2,1-5H3
InChIKeyKMMBVGFGJBPSLY-UHFFFAOYSA-N
MW475.58 g/mol
LogP5.45
Rot. Bonds6

About methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate

methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate (PubChem CID 59752339) has the molecular formula C25H30FNO5S and a molecular weight of 475.58 g/mol. Its IUPAC name is methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate
PubChem CID59752339
Molecular FormulaC25H30FNO5S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Namemethyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(F)c2)cc1N(C(=O)C1CCC(C)CC1OC(C)=O)C(C)C
InChIInChI=1S/C25H30FNO5S/c1-14(2)27(24(29)19-10-9-15(3)11-21(19)32-16(4)28)20-13-22(33-23(20)25(30)31-5)17-7-6-8-18(26)12-17/h6-8,12-15,19,21H,9-11H2,1-5H3
InChIKeyKMMBVGFGJBPSLY-UHFFFAOYSA-N
XLogP5.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate with MolForge

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Related Compounds

2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate
CID 158313677
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate
CID 58869784
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate (CID 59752339) is methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(F)c2)cc1N(C(=O)C1CCC(C)CC1OC(C)=O)C(C)C.
What is the InChIKey of methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is KMMBVGFGJBPSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO5S/c1-14(2)27(24(29)19-10-9-15(3)11-21(19)32-16(4)28)20-13-22(33-23(20)25(30)31-5)17-7-6-8-18(26)12-17/h6-8,12-15,19,21H,9-11H2,1-5H3.
What are the key properties of methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate?
methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 475.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 59752339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).