3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid

C26H18ClNO3S2 — CID 118964372

IUPAC3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid
SMILESCc1c(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)sc2ccc(Cl)cc12
InChIInChI=1S/C26H18ClNO3S2/c1-15-22-14-18(27)9-12-24(22)32-26(15)33(31)28-23-11-10-19(20-7-2-3-8-21(20)23)16-5-4-6-17(13-16)25(29)30/h2-14,28H,1H3,(H,29,30)
InChIKeyUPFNUHOCJHVVGX-UHFFFAOYSA-N
MW492.02 g/mol
LogP7.52
Rot. Bonds5

About 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid

3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid (PubChem CID 118964372) has the molecular formula C26H18ClNO3S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid
PubChem CID118964372
Molecular FormulaC26H18ClNO3S2
Molecular Weight492.02 g/mol
Exact Mass491.04
IUPAC Name3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid
SMILESCc1c(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)sc2ccc(Cl)cc12
InChIInChI=1S/C26H18ClNO3S2/c1-15-22-14-18(27)9-12-24(22)32-26(15)33(31)28-23-11-10-19(20-7-2-3-8-21(20)23)16-5-4-6-17(13-16)25(29)30/h2-14,28H,1H3,(H,29,30)
InChIKeyUPFNUHOCJHVVGX-UHFFFAOYSA-N
XLogP7.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The IUPAC name of 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid (CID 118964372) is 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid is Cc1c(S(=O)Nc2ccc(-c3cccc(C(=O)O)c3)c3ccccc23)sc2ccc(Cl)cc12.
What is the InChIKey of 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid?
The InChIKey is UPFNUHOCJHVVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO3S2/c1-15-22-14-18(27)9-12-24(22)32-26(15)33(31)28-23-11-10-19(20-7-2-3-8-21(20)23)16-5-4-6-17(13-16)25(29)30/h2-14,28H,1H3,(H,29,30).
What are the key properties of 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid?
3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid has a molecular weight of 492.02 g/mol, XLogP of 7.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinylamino]naphthalen-1-yl]benzoic acid is sourced from PubChem (CID 118964372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).