1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid

C16H10N2O2S — CID 154631089

IUPAC1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccsc2)n1
InChIInChI=1S/C16H10N2O2S/c19-16(20)13-7-11-10-3-1-2-4-12(10)17-15(11)14(18-13)9-5-6-21-8-9/h1-8,17H,(H,19,20)
InChIKeyJFUUVEJUAOYNAP-UHFFFAOYSA-N
MW294.34 g/mol
LogP4.14
Rot. Bonds2

About 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 154631089) has the molecular formula C16H10N2O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID154631089
Molecular FormulaC16H10N2O2S
Molecular Weight294.34 g/mol
Exact Mass294.05
IUPAC Name1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccsc2)n1
InChIInChI=1S/C16H10N2O2S/c19-16(20)13-7-11-10-3-1-2-4-12(10)17-15(11)14(18-13)9-5-6-21-8-9/h1-8,17H,(H,19,20)
InChIKeyJFUUVEJUAOYNAP-UHFFFAOYSA-N
XLogP4.14
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
Harman-3-Carboxylic Acid
CID 5406157
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-acetyl-
CID 5488588
14-Chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid
CID 122181096
3-[(E)-2-carboxy-2-thiophen-3-ylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 9951895
3-[(Z)-2-carboxy-2-thiophen-2-ylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 44388405
1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 53318996
Dichotomine B
CID 11173314
Dichotomine A
CID 11242284
3,3'-{[4-(methylthio)phenyl]methylene}bis(1H-indole-2-carboxylic acid)
CID 2965964
2,2,2-trifluoroethyl 6-(thiophen-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942139
tert-butyl 6-(thiophen-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 52945829

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 154631089) is 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccsc2)n1.
What is the InChIKey of 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is JFUUVEJUAOYNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S/c19-16(20)13-7-11-10-3-1-2-4-12(10)17-15(11)14(18-13)9-5-6-21-8-9/h1-8,17H,(H,19,20).
What are the key properties of 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 154631089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).