2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid

C16H18ClNO2S — CID 65057847

IUPAC2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid
SMILESCCc1ccc(C(C)N(CC(=O)O)c2cccc(Cl)c2)s1
InChIInChI=1S/C16H18ClNO2S/c1-3-14-7-8-15(21-14)11(2)18(10-16(19)20)13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeyDMVFQEOMCBXDLJ-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.62
Rot. Bonds6

About 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid

2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid (PubChem CID 65057847) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid
PubChem CID65057847
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid
SMILESCCc1ccc(C(C)N(CC(=O)O)c2cccc(Cl)c2)s1
InChIInChI=1S/C16H18ClNO2S/c1-3-14-7-8-15(21-14)11(2)18(10-16(19)20)13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeyDMVFQEOMCBXDLJ-UHFFFAOYSA-N
XLogP4.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]anilino]acetic acid
CID 65057697
2-[3-chloro-N-(1-cyclopropylpropyl)anilino]acetic acid
CID 65057499
2-[3-chloro-N-[1-(2-chlorophenyl)ethyl]anilino]acetic acid
CID 65057794
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859
2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
CID 106758937
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
CID 82318339
2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene
CID 63430949
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361
2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid
CID 107355380
3-(3-chlorophenoxy)-1-(5-ethylthiophen-2-yl)butan-2-one
CID 105089342

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid (CID 65057847) is 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid is CCc1ccc(C(C)N(CC(=O)O)c2cccc(Cl)c2)s1.
What is the InChIKey of 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid?
The InChIKey is DMVFQEOMCBXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-3-14-7-8-15(21-14)11(2)18(10-16(19)20)13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid?
2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid has a molecular weight of 323.85 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid is sourced from PubChem (CID 65057847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).