2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid

C18H20ClNO5S — CID 119179644

IUPAC2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)N(CC)Cc2ccc(Cl)s2)ccc1OCC(=O)O
InChIInChI=1S/C18H20ClNO5S/c1-3-20(10-13-6-8-16(19)26-13)18(23)12-5-7-14(25-11-17(21)22)15(9-12)24-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,21,22)
InChIKeyKQVMXBVPQDSTQN-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.93
Rot. Bonds9

About 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 119179644) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid
PubChem CID119179644
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)N(CC)Cc2ccc(Cl)s2)ccc1OCC(=O)O
InChIInChI=1S/C18H20ClNO5S/c1-3-20(10-13-6-8-16(19)26-13)18(23)12-5-7-14(25-11-17(21)22)15(9-12)24-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,21,22)
InChIKeyKQVMXBVPQDSTQN-UHFFFAOYSA-N
XLogP3.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-ethoxy-N-ethyl-4-hydroxybenzamide
CID 112811138
3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
CID 61116550
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide
CID 26708054
3,4-diethoxy-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801031
2-[2-ethoxy-4-[ethyl(oxolan-2-ylmethyl)carbamoyl]phenoxy]acetic acid
CID 119182463
N-[(5-chlorothiophen-2-yl)methyl]-2-(2-ethoxy-4-formylphenoxy)-N-methylacetamide
CID 55358144
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-N-ethylacetamide
CID 60721620
2-[2-ethoxy-4-[ethyl(phenyl)carbamoyl]phenoxy]acetic acid
CID 119179131
3-acetamido-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
CID 34132033
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2,5-dimethoxybenzamide
CID 78788909
4-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
CID 39911710
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid (CID 119179644) is 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C(=O)N(CC)Cc2ccc(Cl)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is KQVMXBVPQDSTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-3-20(10-13-6-8-16(19)26-13)18(23)12-5-7-14(25-11-17(21)22)15(9-12)24-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 397.88 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 119179644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).