6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C22H31N3O5S — CID 69025082

IUPAC6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCCCOC(=O)NCCN(C)CCSc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC
InChIInChI=1S/C22H31N3O5S/c1-4-6-12-30-22(29)23-9-10-24(3)11-13-31-16-7-8-19-17(14-16)20(26)18(21(27)28)15-25(19)5-2/h7-8,14-15H,4-6,9-13H2,1-3H3,(H,23,29)(H,27,28)
InChIKeySAHYXJBAGHNANS-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.27
Rot. Bonds12

About 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 69025082) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
PubChem CID69025082
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCCCOC(=O)NCCN(C)CCSc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC
InChIInChI=1S/C22H31N3O5S/c1-4-6-12-30-22(29)23-9-10-24(3)11-13-31-16-7-8-19-17(14-16)20(26)18(21(27)28)15-25(19)5-2/h7-8,14-15H,4-6,9-13H2,1-3H3,(H,23,29)(H,27,28)
InChIKeySAHYXJBAGHNANS-UHFFFAOYSA-N
XLogP3.27
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 69025082) is 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCCCOC(=O)NCCN(C)CCSc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC.
What is the InChIKey of 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SAHYXJBAGHNANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-4-6-12-30-22(29)23-9-10-24(3)11-13-31-16-7-8-19-17(14-16)20(26)18(21(27)28)15-25(19)5-2/h7-8,14-15H,4-6,9-13H2,1-3H3,(H,23,29)(H,27,28).
What are the key properties of 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?
6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 449.57 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69025082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).