ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate

C17H19N3O5S — CID 11740315

IUPACethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(SCCN)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C17H19N3O5S/c1-2-25-17(22)12-9-19(10-3-4-10)13-8-15(26-6-5-18)14(20(23)24)7-11(13)16(12)21/h7-10H,2-6,18H2,1H3
InChIKeyJCBMFAWSPLSFKM-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.47
Rot. Bonds7

About ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate

ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 11740315) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
PubChem CID11740315
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Nameethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(SCCN)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C17H19N3O5S/c1-2-25-17(22)12-9-19(10-3-4-10)13-8-15(26-6-5-18)14(20(23)24)7-11(13)16(12)21/h7-10H,2-6,18H2,1H3
InChIKeyJCBMFAWSPLSFKM-UHFFFAOYSA-N
XLogP2.47
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
CID 11237216
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14422910
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
ethyl 1-cyclopropyl-5,6-dimethylidene-4-oxopyridine-3-carboxylate
CID 123582149
ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
CID 19081667
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
CID 14422906

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate (CID 11740315) is ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(SCCN)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is JCBMFAWSPLSFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-2-25-17(22)12-9-19(10-3-4-10)13-8-15(26-6-5-18)14(20(23)24)7-11(13)16(12)21/h7-10H,2-6,18H2,1H3.
What are the key properties of ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate?
ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 11740315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).