methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate

C22H25NO4S — CID 59752367

IUPACmethyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(=O)CC1)C(C)C
InChIInChI=1S/C22H25NO4S/c1-14(2)23(21(25)16-9-11-17(24)12-10-16)18-13-19(15-7-5-4-6-8-15)28-20(18)22(26)27-3/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyFRSWWNLPGVGCMM-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.70
Rot. Bonds5

About methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate

methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate (PubChem CID 59752367) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
PubChem CID59752367
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Namemethyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(=O)CC1)C(C)C
InChIInChI=1S/C22H25NO4S/c1-14(2)23(21(25)16-9-11-17(24)12-10-16)18-13-19(15-7-5-4-6-8-15)28-20(18)22(26)27-3/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyFRSWWNLPGVGCMM-UHFFFAOYSA-N
XLogP4.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282
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
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate
CID 59752339
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol
CID 89274940
3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 10407746

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate (CID 59752367) is methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(=O)CC1)C(C)C.
What is the InChIKey of methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate?
The InChIKey is FRSWWNLPGVGCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-14(2)23(21(25)16-9-11-17(24)12-10-16)18-13-19(15-7-5-4-6-8-15)28-20(18)22(26)27-3/h4-8,13-14,16H,9-12H2,1-3H3.
What are the key properties of methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 59752367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).