1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid

C20H22N2O3S — CID 144874580

IUPAC1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCCN1C(=O)c2cccc3c(SNCC4(C(=O)O)CCCC4)ccc1c23
InChIInChI=1S/C20H22N2O3S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)26-21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
InChIKeyKZSAGZKZSAHBRW-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.06
Rot. Bonds6

About 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid

1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 144874580) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID144874580
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCCN1C(=O)c2cccc3c(SNCC4(C(=O)O)CCCC4)ccc1c23
InChIInChI=1S/C20H22N2O3S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)26-21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
InChIKeyKZSAGZKZSAHBRW-UHFFFAOYSA-N
XLogP4.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid (CID 144874580) is 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid is CCN1C(=O)c2cccc3c(SNCC4(C(=O)O)CCCC4)ccc1c23.
What is the InChIKey of 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is KZSAGZKZSAHBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)26-21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25).
What are the key properties of 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid?
1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfanylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 144874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).