2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid

C18H19NO3S — CID 123204184

IUPAC2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
SMILESCC1=NC(C)C(COc2cc(C)c3c(CC(=O)O)csc3c2)=C1
InChIInChI=1S/C18H19NO3S/c1-10-4-15(22-8-13-5-11(2)19-12(13)3)7-16-18(10)14(9-23-16)6-17(20)21/h4-5,7,9,12H,6,8H2,1-3H3,(H,20,21)
InChIKeyKGCBLOBGIDOEAM-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.01
Rot. Bonds5

About 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid

2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid (PubChem CID 123204184) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
PubChem CID123204184
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
SMILESCC1=NC(C)C(COc2cc(C)c3c(CC(=O)O)csc3c2)=C1
InChIInChI=1S/C18H19NO3S/c1-10-4-15(22-8-13-5-11(2)19-12(13)3)7-16-18(10)14(9-23-16)6-17(20)21/h4-5,7,9,12H,6,8H2,1-3H3,(H,20,21)
InChIKeyKGCBLOBGIDOEAM-UHFFFAOYSA-N
XLogP4.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid (CID 123204184) is 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid is CC1=NC(C)C(COc2cc(C)c3c(CC(=O)O)csc3c2)=C1.
What is the InChIKey of 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The InChIKey is KGCBLOBGIDOEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-10-4-15(22-8-13-5-11(2)19-12(13)3)7-16-18(10)14(9-23-16)6-17(20)21/h4-5,7,9,12H,6,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid has a molecular weight of 329.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 123204184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).