benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate

C18H19NO3S — CID 59917026

IUPACbenzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate
SMILESCCC1COc2cc(NC(=O)OCc3ccccc3)ccc2S1
InChIInChI=1S/C18H19NO3S/c1-2-15-12-21-16-10-14(8-9-17(16)23-15)19-18(20)22-11-13-6-4-3-5-7-13/h3-10,15H,2,11-12H2,1H3,(H,19,20)
InChIKeyFPFWPEQBTWKDOY-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.70
Rot. Bonds4

About benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate

benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate (PubChem CID 59917026) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate
PubChem CID59917026
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namebenzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate
SMILESCCC1COc2cc(NC(=O)OCc3ccccc3)ccc2S1
InChIInChI=1S/C18H19NO3S/c1-2-15-12-21-16-10-14(8-9-17(16)23-15)19-18(20)22-11-13-6-4-3-5-7-13/h3-10,15H,2,11-12H2,1H3,(H,19,20)
InChIKeyFPFWPEQBTWKDOY-UHFFFAOYSA-N
XLogP4.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 139805620
benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 59917021
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
CID 110778827
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
CID 40886862
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate
CID 86594253
benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate
CID 58978058
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
benzyl N-(1-ethyl-6-oxo-3-pyridinyl)carbamate
CID 130157687

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate?
The IUPAC name of benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate (CID 59917026) is benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate.
What is the SMILES notation for benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate?
The canonical SMILES for benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate is CCC1COc2cc(NC(=O)OCc3ccccc3)ccc2S1.
What is the InChIKey of benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate?
The InChIKey is FPFWPEQBTWKDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-15-12-21-16-10-14(8-9-17(16)23-15)19-18(20)22-11-13-6-4-3-5-7-13/h3-10,15H,2,11-12H2,1H3,(H,19,20).
What are the key properties of benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate?
benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate has a molecular weight of 329.42 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate is sourced from PubChem (CID 59917026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).