ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate

C27H33NO4S — CID 143123954

IUPACethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate
SMILESCC.CC(C)OC(=O)CN(C)CCOc1ccc(-c2ccccc2)cc1C(=O)c1cccs1
InChIInChI=1S/C25H27NO4S.C2H6/c1-18(2)30-24(27)17-26(3)13-14-29-22-12-11-20(19-8-5-4-6-9-19)16-21(22)25(28)23-10-7-15-31-23;1-2/h4-12,15-16,18H,13-14,17H2,1-3H3;1-2H3
InChIKeyMOOMTBWSBOJEOL-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.93
Rot. Bonds10

About ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate

ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate (PubChem CID 143123954) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate
PubChem CID143123954
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Nameethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate
SMILESCC.CC(C)OC(=O)CN(C)CCOc1ccc(-c2ccccc2)cc1C(=O)c1cccs1
InChIInChI=1S/C25H27NO4S.C2H6/c1-18(2)30-24(27)17-26(3)13-14-29-22-12-11-20(19-8-5-4-6-9-19)16-21(22)25(28)23-10-7-15-31-23;1-2/h4-12,15-16,18H,13-14,17H2,1-3H3;1-2H3
InChIKeyMOOMTBWSBOJEOL-UHFFFAOYSA-N
XLogP5.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate?
The IUPAC name of ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate (CID 143123954) is ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate.
What is the SMILES notation for ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate?
The canonical SMILES for ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate is CC.CC(C)OC(=O)CN(C)CCOc1ccc(-c2ccccc2)cc1C(=O)c1cccs1.
What is the InChIKey of ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate?
The InChIKey is MOOMTBWSBOJEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S.C2H6/c1-18(2)30-24(27)17-26(3)13-14-29-22-12-11-20(19-8-5-4-6-9-19)16-21(22)25(28)23-10-7-15-31-23;1-2/h4-12,15-16,18H,13-14,17H2,1-3H3;1-2H3.
What are the key properties of ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate?
ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate has a molecular weight of 467.63 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate is sourced from PubChem (CID 143123954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).