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

C18H19NO4S — CID 175253176

IUPAC[7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCCOc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1
InChIInChI=1S/C18H19NO4S/c1-2-21-12-4-3-5-13(10-12)24-14-6-7-15-16(23-18(19)20)8-9-22-17(15)11-14/h3-7,10-11,16H,2,8-9H2,1H3,(H2,19,20)
InChIKeyUDXIVBKNMQTQHU-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.16
Rot. Bonds5

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

[7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175253176) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175253176
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCCOc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1
InChIInChI=1S/C18H19NO4S/c1-2-21-12-4-3-5-13(10-12)24-14-6-7-15-16(23-18(19)20)8-9-22-17(15)11-14/h3-7,10-11,16H,2,8-9H2,1H3,(H2,19,20)
InChIKeyUDXIVBKNMQTQHU-UHFFFAOYSA-N
XLogP4.16
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene
CID 54763476
(2S)-2-[(4-methylphenyl)sulfinylmethyl]-3,4-dihydro-2H-chromene
CID 101958541
(2R)-2-[(4-methylphenyl)sulfinylmethyl]-3,4-dihydro-2H-chromene
CID 101958542
(2R)-7-(benzenesulfonyl)-2-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 16225960
7-(benzenesulfonyl)-2-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 91168489
tert-butyl N-methyl-N-[(7-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl]carbamate
CID 143450932

Frequently Asked Questions

What is the IUPAC name of [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175253176) is [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is CCOc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1.
What is the InChIKey of [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is UDXIVBKNMQTQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-21-12-4-3-5-13(10-12)24-14-6-7-15-16(23-18(19)20)8-9-22-17(15)11-14/h3-7,10-11,16H,2,8-9H2,1H3,(H2,19,20).
What are the key properties of [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 345.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-ethoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175253176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).