tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate

C22H27NO3S — CID 143450932

IUPACtert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate
SMILESCN(CC1CCc2ccc(Sc3ccccc3)cc2O1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3S/c1-22(2,3)26-21(24)23(4)15-17-12-10-16-11-13-19(14-20(16)25-17)27-18-8-6-5-7-9-18/h5-9,11,13-14,17H,10,12,15H2,1-4H3
InChIKeyJIZYOASJBSRTHO-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate

tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate (PubChem CID 143450932) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate
PubChem CID143450932
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Nametert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate
SMILESCN(CC1CCc2ccc(Sc3ccccc3)cc2O1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3S/c1-22(2,3)26-21(24)23(4)15-17-12-10-16-11-13-19(14-20(16)25-17)27-18-8-6-5-7-9-18/h5-9,11,13-14,17H,10,12,15H2,1-4H3
InChIKeyJIZYOASJBSRTHO-UHFFFAOYSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate (CID 143450932) is tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate is CN(CC1CCc2ccc(Sc3ccccc3)cc2O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate?
The InChIKey is JIZYOASJBSRTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-22(2,3)26-21(24)23(4)15-17-12-10-16-11-13-19(14-20(16)25-17)27-18-8-6-5-7-9-18/h5-9,11,13-14,17H,10,12,15H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate?
tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate has a molecular weight of 385.53 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate is sourced from PubChem (CID 143450932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).