6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid

C12H6ClNO3S — CID 163409236

IUPAC6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccc(Cl)cc32)c(=O)s1
InChIInChI=1S/C12H6ClNO3S/c13-5-1-2-8-6(3-5)7-4-9(11(15)16)18-12(17)10(7)14-8/h1-4,14H,(H,15,16)
InChIKeyKEJMJNDVEUHOIP-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.09
Rot. Bonds1

About 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid

6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid (PubChem CID 163409236) has the molecular formula C12H6ClNO3S and a molecular weight of 279.70 g/mol. Its IUPAC name is 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid
PubChem CID163409236
Molecular FormulaC12H6ClNO3S
Molecular Weight279.70 g/mol
Exact Mass278.98
IUPAC Name6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccc(Cl)cc32)c(=O)s1
InChIInChI=1S/C12H6ClNO3S/c13-5-1-2-8-6(3-5)7-4-9(11(15)16)18-12(17)10(7)14-8/h1-4,14H,(H,15,16)
InChIKeyKEJMJNDVEUHOIP-UHFFFAOYSA-N
XLogP3.09
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
CID 12724107
5,14,23-trichloro-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 177401984
5-chloro-3-fluoro-1H-indole-2-carboxylic acid
CID 22934792
7-chloro-4H-furo[2,3-b]indole-2-carboxylic acid
CID 96595112
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452
4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylic acid
CID 22312003
6-chloro-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 130866263
5-fluoro-4H-thieno[3,2-b]indole-2-carboxylic acid
CID 82389520
2-[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]acetamide
CID 171794132
3,6-dichloro-1-(3,6-dichlorocarbazol-9-yl)-9H-carbazole
CID 122387908
6-chloro-3-ethyl-1H-quinazoline-2,4-dione
CID 94075078
(6-chloro-1,4-dimethyl-9H-carbazol-3-yl)-phenylmethanone
CID 71699443

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid (CID 163409236) is 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccc(Cl)cc32)c(=O)s1.
What is the InChIKey of 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid?
The InChIKey is KEJMJNDVEUHOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO3S/c13-5-1-2-8-6(3-5)7-4-9(11(15)16)18-12(17)10(7)14-8/h1-4,14H,(H,15,16).
What are the key properties of 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid?
6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid has a molecular weight of 279.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 163409236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).