2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid

C17H18ClNO4S — CID 119255845

IUPAC2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC(=O)CCc2ccc(Cl)s2)cc1
InChIInChI=1S/C17H18ClNO4S/c18-15-7-5-14(24-15)6-8-16(20)19-10-9-12-1-3-13(4-2-12)23-11-17(21)22/h1-5,7H,6,8-11H2,(H,19,20)(H,21,22)
InChIKeyVZMPWRLPPHODRU-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.16
Rot. Bonds9

About 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid

2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid (PubChem CID 119255845) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid
PubChem CID119255845
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC(=O)CCc2ccc(Cl)s2)cc1
InChIInChI=1S/C17H18ClNO4S/c18-15-7-5-14(24-15)6-8-16(20)19-10-9-12-1-3-13(4-2-12)23-11-17(21)22/h1-5,7H,6,8-11H2,(H,19,20)(H,21,22)
InChIKeyVZMPWRLPPHODRU-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255572
N-[2-(4-aminophenyl)ethyl]-3-(5-chlorothiophen-2-yl)propanamide
CID 119548205
2-[4-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255722
2-[4-[2-(3-methoxypropanoylamino)ethyl]phenoxy]acetic acid
CID 119255509
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529071
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
2-[4-[2-[3-(4-fluorophenyl)sulfanylpropanoylamino]ethyl]phenoxy]acetic acid
CID 119255389
2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid
CID 120528991
2-[4-[2-[3-(oxan-2-yl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255944
2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255439

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid (CID 119255845) is 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCNC(=O)CCc2ccc(Cl)s2)cc1.
What is the InChIKey of 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid?
The InChIKey is VZMPWRLPPHODRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c18-15-7-5-14(24-15)6-8-16(20)19-10-9-12-1-3-13(4-2-12)23-11-17(21)22/h1-5,7H,6,8-11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid has a molecular weight of 367.85 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 119255845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).