methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate

C21H20N2O3S — CID 139810963

IUPACmethyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCc2cccnc2Sc2ccccc2)cc1C
InChIInChI=1S/C21H20N2O3S/c1-15-13-17(10-11-19(15)23-21(24)25-2)26-14-16-7-6-12-22-20(16)27-18-8-4-3-5-9-18/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyFTWIYTQAJWAMOE-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.30
Rot. Bonds6

About methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate

methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate (PubChem CID 139810963) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate
PubChem CID139810963
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Namemethyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCc2cccnc2Sc2ccccc2)cc1C
InChIInChI=1S/C21H20N2O3S/c1-15-13-17(10-11-19(15)23-21(24)25-2)26-14-16-7-6-12-22-20(16)27-18-8-4-3-5-9-18/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyFTWIYTQAJWAMOE-UHFFFAOYSA-N
XLogP5.30
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate
CID 3834805
methyl N-[4-[(4-methoxythiophen-3-yl)methoxy]-2-methylphenyl]carbamate
CID 139811024
methyl N-[2-methyl-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]carbamate
CID 139811023
methyl N-[2-methyl-4-[(5-methylpyrazin-2-yl)methoxy]phenyl]carbamate
CID 139811034
methyl N-[2-methyl-4-[(3-methyl-1-benzothiophen-2-yl)methoxy]phenyl]carbamate
CID 139811068
methyl N-[4-[(5,6-dichloro-3-pyridinyl)methoxy]-2-methylphenyl]carbamate
CID 139811113
methyl N-[4-[(5-ethyl-2-pyridinyl)methoxy]-2-methylphenyl]carbamate
CID 139810973
methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate
CID 139810981
methyl N-[4-[(2-chloro-6-methoxy-4-pyridinyl)methoxy]-2-methylphenyl]carbamate
CID 139811030
1-(2-hydroxyethyl)-3-(2-methyl-4-phenylmethoxyphenyl)urea
CID 111424849
[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate
CID 1476629
N-[2-methyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 154800116

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate?
The IUPAC name of methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate (CID 139810963) is methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate?
The canonical SMILES for methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate is COC(=O)Nc1ccc(OCc2cccnc2Sc2ccccc2)cc1C.
What is the InChIKey of methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate?
The InChIKey is FTWIYTQAJWAMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-15-13-17(10-11-19(15)23-21(24)25-2)26-14-16-7-6-12-22-20(16)27-18-8-4-3-5-9-18/h3-13H,14H2,1-2H3,(H,23,24).
What are the key properties of methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate?
methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate has a molecular weight of 380.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate is sourced from PubChem (CID 139810963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).