tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C19H27ClN2O4S — CID 108764660

IUPACtert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NC1CCOc2ccc(Cl)cc21
InChIInChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(24)22-15(8-10-27-4)17(23)21-14-7-9-25-16-6-5-12(20)11-13(14)16/h5-6,11,14-15H,7-10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyAEIAJPHBUVAGAA-UHFFFAOYSA-N
MW414.96 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 108764660) has the molecular formula C19H27ClN2O4S and a molecular weight of 414.96 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID108764660
Molecular FormulaC19H27ClN2O4S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC Nametert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NC1CCOc2ccc(Cl)cc21
InChIInChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(24)22-15(8-10-27-4)17(23)21-14-7-9-25-16-6-5-12(20)11-13(14)16/h5-6,11,14-15H,7-10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyAEIAJPHBUVAGAA-UHFFFAOYSA-N
XLogP3.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859
tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 70330503
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
3-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-1,1-diethylurea
CID 108742260
tert-butyl N-[(2R)-1-[[7-[tert-butyl(diphenyl)silyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 11061212
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 110144618
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate
CID 142442797
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
CID 168919146
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 108764660) is tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)NC1CCOc2ccc(Cl)cc21.
What is the InChIKey of tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AEIAJPHBUVAGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(24)22-15(8-10-27-4)17(23)21-14-7-9-25-16-6-5-12(20)11-13(14)16/h5-6,11,14-15H,7-10H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 414.96 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 108764660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).