methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate

C22H24FNO5S — CID 58869784

IUPACmethyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)sc1NC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C22H24FNO5S/c1-12-4-9-16(18(10-12)29-13(2)25)20(26)24-21-17(22(27)28-3)11-19(30-21)14-5-7-15(23)8-6-14/h5-8,11-12,16,18H,4,9-10H2,1-3H3,(H,24,26)/t12-,16-,18+/m1/s1
InChIKeyAYOSGDCFIGPZQB-NJAPINKUSA-N
MW433.50 g/mol
LogP4.65
Rot. Bonds5

About methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate

methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 58869784) has the molecular formula C22H24FNO5S and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID58869784
Molecular FormulaC22H24FNO5S
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Namemethyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)sc1NC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C22H24FNO5S/c1-12-4-9-16(18(10-12)29-13(2)25)20(26)24-21-17(22(27)28-3)11-19(30-21)14-5-7-15(23)8-6-14/h5-8,11-12,16,18H,4,9-10H2,1-3H3,(H,24,26)/t12-,16-,18+/m1/s1
InChIKeyAYOSGDCFIGPZQB-NJAPINKUSA-N
XLogP4.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-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

methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate
CID 59752339
carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate
CID 91393308
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate
CID 143070345
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519054
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1187070
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
2-[(5-fluoro-2-methoxycarbonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941976
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate (CID 58869784) is methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate is COC(=O)c1cc(-c2ccc(F)cc2)sc1NC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is AYOSGDCFIGPZQB-NJAPINKUSA-N. The full InChI is InChI=1S/C22H24FNO5S/c1-12-4-9-16(18(10-12)29-13(2)25)20(26)24-21-17(22(27)28-3)11-19(30-21)14-5-7-15(23)8-6-14/h5-8,11-12,16,18H,4,9-10H2,1-3H3,(H,24,26)/t12-,16-,18+/m1/s1.
What are the key properties of methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate?
methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 58869784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).