methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate

C27H39NO5S — CID 10323260

IUPACmethyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate
SMILESCCC(O)(CC)COc1ccc(C(CC)(CC)c2cc(C)c(C(=O)NCC(=O)OC)s2)cc1C
InChIInChI=1S/C27H39NO5S/c1-8-26(31,9-2)17-33-21-13-12-20(14-18(21)5)27(10-3,11-4)22-15-19(6)24(34-22)25(30)28-16-23(29)32-7/h12-15,31H,8-11,16-17H2,1-7H3,(H,28,30)
InChIKeyBKBPDDDACZWKAV-UHFFFAOYSA-N
MW489.68 g/mol
LogP5.30
Rot. Bonds12

About methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate

methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate (PubChem CID 10323260) has the molecular formula C27H39NO5S and a molecular weight of 489.68 g/mol. Its IUPAC name is methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate
PubChem CID10323260
Molecular FormulaC27H39NO5S
Molecular Weight489.68 g/mol
Exact Mass489.25
IUPAC Namemethyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate
SMILESCCC(O)(CC)COc1ccc(C(CC)(CC)c2cc(C)c(C(=O)NCC(=O)OC)s2)cc1C
InChIInChI=1S/C27H39NO5S/c1-8-26(31,9-2)17-33-21-13-12-20(14-18(21)5)27(10-3,11-4)22-15-19(6)24(34-22)25(30)28-16-23(29)32-7/h12-15,31H,8-11,16-17H2,1-7H3,(H,28,30)
InChIKeyBKBPDDDACZWKAV-UHFFFAOYSA-N
XLogP5.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate (CID 10323260) is methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate is CCC(O)(CC)COc1ccc(C(CC)(CC)c2cc(C)c(C(=O)NCC(=O)OC)s2)cc1C.
What is the InChIKey of methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate?
The InChIKey is BKBPDDDACZWKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5S/c1-8-26(31,9-2)17-33-21-13-12-20(14-18(21)5)27(10-3,11-4)22-15-19(6)24(34-22)25(30)28-16-23(29)32-7/h12-15,31H,8-11,16-17H2,1-7H3,(H,28,30).
What are the key properties of methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate?
methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate has a molecular weight of 489.68 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate is sourced from PubChem (CID 10323260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).