(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate

C19H19NO5S — CID 23620785

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate
SMILESCN(Sc1ccc2c(c1)OCO2)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C19H19NO5S/c1-19(2)10-12-5-4-6-15(17(12)25-19)24-18(21)20(3)26-13-7-8-14-16(9-13)23-11-22-14/h4-9H,10-11H2,1-3H3
InChIKeyZPXZBKIORGYMBT-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.27
Rot. Bonds3

About (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate (PubChem CID 23620785) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate
PubChem CID23620785
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate
SMILESCN(Sc1ccc2c(c1)OCO2)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C19H19NO5S/c1-19(2)10-12-5-4-6-15(17(12)25-19)24-18(21)20(3)26-13-7-8-14-16(9-13)23-11-22-14/h4-9H,10-11H2,1-3H3
InChIKeyZPXZBKIORGYMBT-UHFFFAOYSA-N
XLogP4.27
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate
CID 23620789
1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7741619
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
CID 3068002
ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylanilino)acetate
CID 3067960
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
CID 54183278
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 30822680
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate
CID 21481699
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
CID 21154472
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
CID 3067974

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate (CID 23620785) is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate is CN(Sc1ccc2c(c1)OCO2)C(=O)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate?
The InChIKey is ZPXZBKIORGYMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-19(2)10-12-5-4-6-15(17(12)25-19)24-18(21)20(3)26-13-7-8-14-16(9-13)23-11-22-14/h4-9H,10-11H2,1-3H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate has a molecular weight of 373.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate is sourced from PubChem (CID 23620785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).