5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid

C19H16N2O4S2 — CID 141391200

IUPAC5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)NCc4ccc(C(=O)O)s4)ccc1c23
InChIInChI=1S/C19H16N2O4S2/c1-2-21-14-7-9-16(12-4-3-5-13(17(12)14)18(21)22)27(25)20-10-11-6-8-15(26-11)19(23)24/h3-9,20H,2,10H2,1H3,(H,23,24)
InChIKeyGUZQFZPZHPCNRL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.39
Rot. Bonds6

About 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid

5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 141391200) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid
PubChem CID141391200
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)NCc4ccc(C(=O)O)s4)ccc1c23
InChIInChI=1S/C19H16N2O4S2/c1-2-21-14-7-9-16(12-4-3-5-13(17(12)14)18(21)22)27(25)20-10-11-6-8-15(26-11)19(23)24/h3-9,20H,2,10H2,1H3,(H,23,24)
InChIKeyGUZQFZPZHPCNRL-UHFFFAOYSA-N
XLogP3.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid (CID 141391200) is 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid is CCN1C(=O)c2cccc3c(S(=O)NCc4ccc(C(=O)O)s4)ccc1c23.
What is the InChIKey of 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GUZQFZPZHPCNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-2-21-14-7-9-16(12-4-3-5-13(17(12)14)18(21)22)27(25)20-10-11-6-8-15(26-11)19(23)24/h3-9,20H,2,10H2,1H3,(H,23,24).
What are the key properties of 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid?
5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141391200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).