naphtho[2,3-e][1]benzothiole-2-carboxylic acid

C17H10O2S — CID 134693380

IUPACnaphtho[2,3-e][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(ccc3cc4ccccc4cc32)s1
InChIInChI=1S/C17H10O2S/c18-17(19)16-9-14-13-8-11-4-2-1-3-10(11)7-12(13)5-6-15(14)20-16/h1-9H,(H,18,19)
InChIKeyCHSFISBIOPCCDL-UHFFFAOYSA-N
MW278.33 g/mol
LogP4.91
Rot. Bonds1

About naphtho[2,3-e][1]benzothiole-2-carboxylic acid

naphtho[2,3-e][1]benzothiole-2-carboxylic acid (PubChem CID 134693380) has the molecular formula C17H10O2S and a molecular weight of 278.33 g/mol. Its IUPAC name is naphtho[2,3-e][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Namenaphtho[2,3-e][1]benzothiole-2-carboxylic acid
PubChem CID134693380
Molecular FormulaC17H10O2S
Molecular Weight278.33 g/mol
Exact Mass278.04
IUPAC Namenaphtho[2,3-e][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(ccc3cc4ccccc4cc32)s1
InChIInChI=1S/C17H10O2S/c18-17(19)16-9-14-13-8-11-4-2-1-3-10(11)7-12(13)5-6-15(14)20-16/h1-9H,(H,18,19)
InChIKeyCHSFISBIOPCCDL-UHFFFAOYSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 84665318
4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 82391154
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 89116989
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene
CID 122581037
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123811488
5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
CID 168519940
5-pyridin-3-yl-1-benzothiophene-2-carboxylic acid
CID 59335660
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417

Frequently Asked Questions

What is the IUPAC name of naphtho[2,3-e][1]benzothiole-2-carboxylic acid?
The IUPAC name of naphtho[2,3-e][1]benzothiole-2-carboxylic acid (CID 134693380) is naphtho[2,3-e][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for naphtho[2,3-e][1]benzothiole-2-carboxylic acid?
The canonical SMILES for naphtho[2,3-e][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(ccc3cc4ccccc4cc32)s1.
What is the InChIKey of naphtho[2,3-e][1]benzothiole-2-carboxylic acid?
The InChIKey is CHSFISBIOPCCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O2S/c18-17(19)16-9-14-13-8-11-4-2-1-3-10(11)7-12(13)5-6-15(14)20-16/h1-9H,(H,18,19).
What are the key properties of naphtho[2,3-e][1]benzothiole-2-carboxylic acid?
naphtho[2,3-e][1]benzothiole-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphtho[2,3-e][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 134693380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).