2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid

C18H24N2O4S — CID 171781597

IUPAC2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCN(CC)CCN(CC(=O)O)C(=O)c1cc2ccc(OC)cc2s1
InChIInChI=1S/C18H24N2O4S/c1-4-19(5-2)8-9-20(12-17(21)22)18(23)16-10-13-6-7-14(24-3)11-15(13)25-16/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,21,22)
InChIKeyWZXABTCGEKYDPN-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.78
Rot. Bonds9

About 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid

2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 171781597) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID171781597
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCN(CC)CCN(CC(=O)O)C(=O)c1cc2ccc(OC)cc2s1
InChIInChI=1S/C18H24N2O4S/c1-4-19(5-2)8-9-20(12-17(21)22)18(23)16-10-13-6-7-14(24-3)11-15(13)25-16/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,21,22)
InChIKeyWZXABTCGEKYDPN-UHFFFAOYSA-N
XLogP2.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 171781597) is 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid is CCN(CC)CCN(CC(=O)O)C(=O)c1cc2ccc(OC)cc2s1.
What is the InChIKey of 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is WZXABTCGEKYDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-19(5-2)8-9-20(12-17(21)22)18(23)16-10-13-6-7-14(24-3)11-15(13)25-16/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 364.47 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 171781597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).