(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate

C23H29NO3S — CID 23620789

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate
SMILESCc1cc(C(C)(C)C)ccc1SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C23H29NO3S/c1-15-13-17(22(2,3)4)11-12-19(15)28-24(7)21(25)26-18-10-8-9-16-14-23(5,6)27-20(16)18/h8-13H,14H2,1-7H3
InChIKeyYMUUPTUOUHGTST-UHFFFAOYSA-N
MW399.56 g/mol
LogP6.14
Rot. Bonds3

About (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate (PubChem CID 23620789) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate
PubChem CID23620789
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate
SMILESCc1cc(C(C)(C)C)ccc1SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C23H29NO3S/c1-15-13-17(22(2,3)4)11-12-19(15)28-24(7)21(25)26-18-10-8-9-16-14-23(5,6)27-20(16)18/h8-13H,14H2,1-7H3
InChIKeyYMUUPTUOUHGTST-UHFFFAOYSA-N
XLogP6.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate (CID 23620789) is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate is Cc1cc(C(C)(C)C)ccc1SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate?
The InChIKey is YMUUPTUOUHGTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-15-13-17(22(2,3)4)11-12-19(15)28-24(7)21(25)26-18-10-8-9-16-14-23(5,6)27-20(16)18/h8-13H,14H2,1-7H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate has a molecular weight of 399.56 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate is sourced from PubChem (CID 23620789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).