7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid

C19H16O3S — CID 166325213

IUPAC7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(-c3ccc(C4(O)CCC4)cc3)c2s1
InChIInChI=1S/C19H16O3S/c20-18(21)16-11-13-3-1-4-15(17(13)23-16)12-5-7-14(8-6-12)19(22)9-2-10-19/h1,3-8,11,22H,2,9-10H2,(H,20,21)
InChIKeyLZUYQUPYYPWHDU-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.64
Rot. Bonds3

About 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid

7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 166325213) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid
PubChem CID166325213
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(-c3ccc(C4(O)CCC4)cc3)c2s1
InChIInChI=1S/C19H16O3S/c20-18(21)16-11-13-3-1-4-15(17(13)23-16)12-5-7-14(8-6-12)19(22)9-2-10-19/h1,3-8,11,22H,2,9-10H2,(H,20,21)
InChIKeyLZUYQUPYYPWHDU-UHFFFAOYSA-N
XLogP4.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
Dibenzothiophene-4-carboxylic acid
CID 29886
5-(1,1'-Biphenyl-4-yl)thiophene-2-carboxylic acid
CID 7130760
Nsc105900
CID 266944
Benzo(b)thiophene-3-carboxylic acid
CID 601280
5-Methyl-1-benzothiophene-2-carboxylic acid
CID 605987
3-Methyl-1-benzothiophene-2-carboxylic acid
CID 821868
CD2314
CID 15293210
5-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-thiophene-2-carboxylic acid
CID 10043729
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-thiophene-2-carboxylic acid
CID 10089642
4-[(E)-2-(3,3-Dimethyl-2,3-dihydro-benzo[b]thiophen-5-yl)-propenyl]-benzoic acid
CID 14776682

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid (CID 166325213) is 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cccc(-c3ccc(C4(O)CCC4)cc3)c2s1.
What is the InChIKey of 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is LZUYQUPYYPWHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S/c20-18(21)16-11-13-3-1-4-15(17(13)23-16)12-5-7-14(8-6-12)19(22)9-2-10-19/h1,3-8,11,22H,2,9-10H2,(H,20,21).
What are the key properties of 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid?
7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 324.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-hydroxycyclobutyl)phenyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 166325213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).