tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate

C19H23BrN2O2S — CID 113242515

IUPACtert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(NCc3ccc(Br)s3)cc21
InChIInChI=1S/C19H23BrN2O2S/c1-19(2,3)24-18(23)22-10-4-5-13-6-7-14(11-16(13)22)21-12-15-8-9-17(20)25-15/h6-9,11,21H,4-5,10,12H2,1-3H3
InChIKeyYESLWGRJLMPMTE-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.81
Rot. Bonds3

About tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 113242515) has the molecular formula C19H23BrN2O2S and a molecular weight of 423.38 g/mol. Its IUPAC name is tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID113242515
Molecular FormulaC19H23BrN2O2S
Molecular Weight423.38 g/mol
Exact Mass422.07
IUPAC Nametert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(NCc3ccc(Br)s3)cc21
InChIInChI=1S/C19H23BrN2O2S/c1-19(2,3)24-18(23)22-10-4-5-13-6-7-14(11-16(13)22)21-12-15-8-9-17(20)25-15/h6-9,11,21H,4-5,10,12H2,1-3H3
InChIKeyYESLWGRJLMPMTE-UHFFFAOYSA-N
XLogP5.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 71972891
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143416963
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 7-(1,1-difluoropropan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107248618
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131556812
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106633702
tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86934733
tert-butyl 7-[(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86934725
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 6-(oxetan-3-yl)-2,3-dihydroindole-1-carboxylate
CID 170628662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 113242515) is tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(NCc3ccc(Br)s3)cc21.
What is the InChIKey of tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YESLWGRJLMPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2S/c1-19(2,3)24-18(23)22-10-4-5-13-6-7-14(11-16(13)22)21-12-15-8-9-17(20)25-15/h6-9,11,21H,4-5,10,12H2,1-3H3.
What are the key properties of tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 423.38 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 113242515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).