(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate

C21H29N5O7S — CID 54183278

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
SMILESCON=C(C)C(=NOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)N(C)C
InChIInChI=1S/C21H29N5O7S/c1-13(22-30-8)16(18(27)24(4)5)23-33-20(29)26(7)34-25(6)19(28)31-15-11-9-10-14-12-21(2,3)32-17(14)15/h9-11H,12H2,1-8H3
InChIKeyPDJHIDPHJDOGAI-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.93
Rot. Bonds7

About (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate (PubChem CID 54183278) has the molecular formula C21H29N5O7S and a molecular weight of 495.56 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
PubChem CID54183278
Molecular FormulaC21H29N5O7S
Molecular Weight495.56 g/mol
Exact Mass495.18
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
SMILESCON=C(C)C(=NOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)N(C)C
InChIInChI=1S/C21H29N5O7S/c1-13(22-30-8)16(18(27)24(4)5)23-33-20(29)26(7)34-25(6)19(28)31-15-11-9-10-14-12-21(2,3)32-17(14)15/h9-11H,12H2,1-8H3
InChIKeyPDJHIDPHJDOGAI-UHFFFAOYSA-N
XLogP2.93
TPSA122.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[diphenoxyphosphoryl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54543246
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylanilino)acetate
CID 3067960
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
CID 3068002
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-(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
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-[methoxy(sulfamoyl)carbamoyl]-N-methylcarbamate
CID 54543729
(2E)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156700049

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The IUPAC name of (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) is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate is CON=C(C)C(=NOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)N(C)C.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The InChIKey is PDJHIDPHJDOGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O7S/c1-13(22-30-8)16(18(27)24(4)5)23-33-20(29)26(7)34-25(6)19(28)31-15-11-9-10-14-12-21(2,3)32-17(14)15/h9-11H,12H2,1-8H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate has a molecular weight of 495.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate is sourced from PubChem (CID 54183278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).