tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate

C15H22N2O2S — CID 143416963

IUPACtert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCSNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)17-9-5-6-11-7-8-12(16-20-4)10-13(11)17/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeyOCZVSUJNIVCPKS-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 143416963) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID143416963
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nametert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCSNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)17-9-5-6-11-7-8-12(16-20-4)10-13(11)17/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeyOCZVSUJNIVCPKS-UHFFFAOYSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113242515
tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131556812
tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 71972891
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86934733
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 6-(azetidin-3-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107242293
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 143416963) is tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate is CSNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is OCZVSUJNIVCPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)17-9-5-6-11-7-8-12(16-20-4)10-13(11)17/h7-8,10,16H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 143416963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).