tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C20H22F2N2O3S2 — CID 86934733

IUPACtert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(NC(=O)c3sccc3SC(F)F)cc21
InChIInChI=1S/C20H22F2N2O3S2/c1-20(2,3)27-19(26)24-9-4-5-12-6-7-13(11-14(12)24)23-17(25)16-15(8-10-28-16)29-18(21)22/h6-8,10-11,18H,4-5,9H2,1-3H3,(H,23,25)
InChIKeyQPFYIKJSEXOKNY-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.00
Rot. Bonds4

About tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86934733) has the molecular formula C20H22F2N2O3S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID86934733
Molecular FormulaC20H22F2N2O3S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Nametert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(NC(=O)c3sccc3SC(F)F)cc21
InChIInChI=1S/C20H22F2N2O3S2/c1-20(2,3)27-19(26)24-9-4-5-12-6-7-13(11-14(12)24)23-17(25)16-15(8-10-28-16)29-18(21)22/h6-8,10-11,18H,4-5,9H2,1-3H3,(H,23,25)
InChIKeyQPFYIKJSEXOKNY-UHFFFAOYSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(1,1-difluoropropan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107248618
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143416963
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 162753621
tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113242515
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-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131556812
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 7-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 71972891
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-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 86934733) is tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(NC(=O)c3sccc3SC(F)F)cc21.
What is the InChIKey of tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QPFYIKJSEXOKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3S2/c1-20(2,3)27-19(26)24-9-4-5-12-6-7-13(11-14(12)24)23-17(25)16-15(8-10-28-16)29-18(21)22/h6-8,10-11,18H,4-5,9H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86934733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).