(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate

C16H22N2O4S — CID 13160072

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
SMILESCCC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H22N2O4S/c1-6-13(19)17(4)23-18(5)15(20)21-12-9-7-8-11-10-16(2,3)22-14(11)12/h7-9H,6,10H2,1-5H3
InChIKeyGKOMKSHMHRESNB-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.26
Rot. Bonds4

About (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate (PubChem CID 13160072) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
PubChem CID13160072
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
SMILESCCC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H22N2O4S/c1-6-13(19)17(4)23-18(5)15(20)21-12-9-7-8-11-10-16(2,3)22-14(11)12/h7-9H,6,10H2,1-5H3
InChIKeyGKOMKSHMHRESNB-UHFFFAOYSA-N
XLogP3.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylanilino)acetate
CID 3067960
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-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
CID 3067975
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[diphenoxyphosphoryl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54543246
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
CID 3067974
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
(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
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate
CID 23620785
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate
CID 23620789
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
CID 21154472
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate
CID 53447273

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate (CID 13160072) is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate is CCC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate?
The InChIKey is GKOMKSHMHRESNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-6-13(19)17(4)23-18(5)15(20)21-12-9-7-8-11-10-16(2,3)22-14(11)12/h7-9H,6,10H2,1-5H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate has a molecular weight of 338.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate is sourced from PubChem (CID 13160072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).