[7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate

C18H19NO5S — CID 175253199

IUPAC[7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCOCOc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1
InChIInChI=1S/C18H19NO5S/c1-21-11-23-12-3-2-4-13(9-12)25-14-5-6-15-16(24-18(19)20)7-8-22-17(15)10-14/h2-6,9-10,16H,7-8,11H2,1H3,(H2,19,20)
InChIKeyPMTVDEGAXDVECU-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.74
Rot. Bonds6

About [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate

[7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175253199) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175253199
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCOCOc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1
InChIInChI=1S/C18H19NO5S/c1-21-11-23-12-3-2-4-13(9-12)25-14-5-6-15-16(24-18(19)20)7-8-22-17(15)10-14/h2-6,9-10,16H,7-8,11H2,1H3,(H2,19,20)
InChIKeyPMTVDEGAXDVECU-UHFFFAOYSA-N
XLogP3.74
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252922
[7-[3-(trifluoromethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252966
[7-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252994
[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253081
[3,3-Dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253906
3,4-dihydro-2H-chromen-4-yl N-[(4-methylphenyl)sulfonyl]carbamate
CID 3758959
3-(p-tolylthio)-5-ethoxypyrano[3,2-c]chromen-2(5H)-one
CID 24205749
[4-[7-(Benzenesulfonyl)-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
CID 149760967
[4-[7-(benzenesulfonyl)-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
CID 151138663
[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
CID 151703750
[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253050
[7-(3-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253054

Frequently Asked Questions

What is the IUPAC name of [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175253199) is [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is COCOc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1.
What is the InChIKey of [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is PMTVDEGAXDVECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-21-11-23-12-3-2-4-13(9-12)25-14-5-6-15-16(24-18(19)20)7-8-22-17(15)10-14/h2-6,9-10,16H,7-8,11H2,1H3,(H2,19,20).
What are the key properties of [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 361.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(methoxymethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175253199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).