2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid

C19H19NO3S — CID 101252778

IUPAC2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid
SMILESCOc1cc(N(C)C)ccc1C(C(=O)O)c1csc2ccccc12
InChIInChI=1S/C19H19NO3S/c1-20(2)12-8-9-14(16(10-12)23-3)18(19(21)22)15-11-24-17-7-5-4-6-13(15)17/h4-11,18H,1-3H3,(H,21,22)
InChIKeyAAQYACQDBUQWPO-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.19
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid

2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid (PubChem CID 101252778) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid
PubChem CID101252778
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid
SMILESCOc1cc(N(C)C)ccc1C(C(=O)O)c1csc2ccccc12
InChIInChI=1S/C19H19NO3S/c1-20(2)12-8-9-14(16(10-12)23-3)18(19(21)22)15-11-24-17-7-5-4-6-13(15)17/h4-11,18H,1-3H3,(H,21,22)
InChIKeyAAQYACQDBUQWPO-UHFFFAOYSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid (CID 101252778) is 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid is COc1cc(N(C)C)ccc1C(C(=O)O)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid?
The InChIKey is AAQYACQDBUQWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-20(2)12-8-9-14(16(10-12)23-3)18(19(21)22)15-11-24-17-7-5-4-6-13(15)17/h4-11,18H,1-3H3,(H,21,22).
What are the key properties of 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid?
2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid has a molecular weight of 341.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-[4-(dimethylamino)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 101252778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).