methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate

C18H27NO5S — CID 143672558

IUPACmethyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1N(C(=O)C1CCC(C)CC1)C(CO)CO
InChIInChI=1S/C18H27NO5S/c1-11-4-6-13(7-5-11)17(22)19(14(9-20)10-21)15-8-12(2)25-16(15)18(23)24-3/h8,11,13-14,20-21H,4-7,9-10H2,1-3H3
InChIKeyJXRPUCPETBFYRE-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.36
Rot. Bonds6

About methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate

methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate (PubChem CID 143672558) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
PubChem CID143672558
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Namemethyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1N(C(=O)C1CCC(C)CC1)C(CO)CO
InChIInChI=1S/C18H27NO5S/c1-11-4-6-13(7-5-11)17(22)19(14(9-20)10-21)15-8-12(2)25-16(15)18(23)24-3/h8,11,13-14,20-21H,4-7,9-10H2,1-3H3
InChIKeyJXRPUCPETBFYRE-UHFFFAOYSA-N
XLogP2.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
CID 143623847
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
CID 123341177
methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 70803561
[2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium
CID 163829907
methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate
CID 70903455
5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 123441802
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 58113868
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562
5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324551
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate (CID 143672558) is methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate is COC(=O)c1sc(C)cc1N(C(=O)C1CCC(C)CC1)C(CO)CO.
What is the InChIKey of methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate?
The InChIKey is JXRPUCPETBFYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-11-4-6-13(7-5-11)17(22)19(14(9-20)10-21)15-8-12(2)25-16(15)18(23)24-3/h8,11,13-14,20-21H,4-7,9-10H2,1-3H3.
What are the key properties of methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate?
methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 143672558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).