methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate

C20H31NO5S — CID 70903455

IUPACmethyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate
SMILESCCC(=O)N(c1cc(C2CCC(C)(C)CC2)sc1C(=O)OC)C(CO)CO
InChIInChI=1S/C20H31NO5S/c1-5-17(24)21(14(11-22)12-23)15-10-16(27-18(15)19(25)26-4)13-6-8-20(2,3)9-7-13/h10,13-14,22-23H,5-9,11-12H2,1-4H3
InChIKeyHFYOJEKSNSYXMS-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.31
Rot. Bonds7

About methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate

methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate (PubChem CID 70903455) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate
PubChem CID70903455
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Namemethyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate
SMILESCCC(=O)N(c1cc(C2CCC(C)(C)CC2)sc1C(=O)OC)C(CO)CO
InChIInChI=1S/C20H31NO5S/c1-5-17(24)21(14(11-22)12-23)15-10-16(27-18(15)19(25)26-4)13-6-8-20(2,3)9-7-13/h10,13-14,22-23H,5-9,11-12H2,1-4H3
InChIKeyHFYOJEKSNSYXMS-UHFFFAOYSA-N
XLogP3.31
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate (CID 70903455) is methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate is CCC(=O)N(c1cc(C2CCC(C)(C)CC2)sc1C(=O)OC)C(CO)CO.
What is the InChIKey of methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate?
The InChIKey is HFYOJEKSNSYXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-5-17(24)21(14(11-22)12-23)15-10-16(27-18(15)19(25)26-4)13-6-8-20(2,3)9-7-13/h10,13-14,22-23H,5-9,11-12H2,1-4H3.
What are the key properties of methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate?
methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 3.31, 7 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(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate is sourced from PubChem (CID 70903455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).